REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1z7a_1_E DATA FIRST_RESID 4 DATA SEQUENCE DYPRDLIGYG NNPPHPHWPG DARIALSFVL NYEEGGERCV LHGDKESEAF DATA SEQUENCE LSEXVAAQPL QGVRHXSXES LYEYGSRAGV WRLLKLFKRR NVPLTVFAVA DATA SEQUENCE XAAQRNPEVI RAXVADGHEI CSHGYRWIDY QYXDEAQERE HXLEAIRILT DATA SEQUENCE ELTGQRPVGW YTGRTGPNTR RLVXEEGGFL YDSDTYDDDL PYWDPASTAE DATA SEQUENCE KPHLVIPYTL DTNDXRFTQV QGFNNGEQFF QYLKDAFDVL YEEGATAPKX DATA SEQUENCE LSIGLHCRLI GRPARXAALE RFIQYAQSHD KVWFARREDI ARHWHREHPF DATA SEQUENCE Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.370 176.300 0.117 0.000 2.045 4 D CA 0.000 54.050 54.000 0.084 0.000 0.868 4 D CB 0.000 40.835 40.800 0.059 0.000 0.688 5 Y N 3.633 123.938 120.300 0.008 0.000 2.677 5 Y HA 0.413 4.963 4.550 -0.000 0.000 0.335 5 Y C -1.113 174.792 175.900 0.009 0.000 1.162 5 Y CA -0.715 57.390 58.100 0.008 0.000 1.483 5 Y CB 1.296 39.759 38.460 0.006 0.000 1.209 5 Y HN 0.399 nan 8.280 nan 0.000 0.528 6 P HA 0.219 nan 4.420 nan 0.000 0.243 6 P C -0.932 176.170 177.300 -0.330 0.000 1.672 6 P CA 0.133 63.091 63.100 -0.237 0.000 1.000 6 P CB 0.172 31.777 31.700 -0.159 0.000 1.562 7 R N 0.267 120.444 120.500 -0.539 0.000 2.670 7 R HA 0.385 4.725 4.340 -0.000 0.000 0.289 7 R C -0.755 175.487 176.300 -0.098 0.000 0.965 7 R CA -0.702 55.205 56.100 -0.322 0.000 0.899 7 R CB 1.307 31.367 30.300 -0.400 0.000 1.173 7 R HN -0.150 nan 8.270 nan 0.000 0.456 8 D N 3.559 123.932 120.400 -0.045 0.000 2.485 8 D HA 0.131 4.771 4.640 -0.000 0.000 0.221 8 D C 0.581 176.871 176.300 -0.017 0.000 1.112 8 D CA -0.196 53.792 54.000 -0.020 0.000 0.911 8 D CB 0.777 41.532 40.800 -0.075 0.000 1.019 8 D HN 0.467 nan 8.370 nan 0.000 0.516 9 L N 3.117 124.373 121.223 0.054 0.000 2.478 9 L HA 0.085 4.425 4.340 -0.000 0.000 0.223 9 L C 1.848 178.720 176.870 0.003 0.000 1.140 9 L CA 0.430 55.298 54.840 0.047 0.000 0.842 9 L CB 0.059 42.178 42.059 0.100 0.000 0.953 9 L HN 0.466 nan 8.230 nan 0.000 0.452 10 I N -1.392 119.169 120.570 -0.015 0.000 2.729 10 I HA 0.143 4.313 4.170 -0.000 0.000 0.256 10 I C 1.796 177.874 176.117 -0.065 0.000 1.115 10 I CA 0.628 61.916 61.300 -0.021 0.000 1.446 10 I CB -0.426 37.574 38.000 -0.001 0.000 1.176 10 I HN 0.313 nan 8.210 nan 0.000 0.446 11 G N 1.009 109.721 108.800 -0.146 0.000 2.583 11 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.292 11 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.292 11 G C 0.358 175.138 174.900 -0.200 0.000 1.203 11 G CA 0.734 45.654 45.100 -0.299 0.000 0.987 11 G HN 0.231 nan 8.290 nan 0.000 0.554 12 Y N 2.794 123.061 120.300 -0.055 0.000 2.546 12 Y HA 0.338 4.888 4.550 -0.000 0.000 0.287 12 Y C 2.486 178.385 175.900 -0.001 0.000 1.158 12 Y CA 1.487 59.584 58.100 -0.004 0.000 1.307 12 Y CB -0.605 37.859 38.460 0.006 0.000 1.036 12 Y HN 1.644 nan 8.280 nan 0.000 0.532 13 G N 1.004 109.877 108.800 0.122 0.000 2.596 13 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.295 13 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.295 13 G C 1.013 175.960 174.900 0.078 0.000 1.240 13 G CA 0.543 45.688 45.100 0.075 0.000 0.985 13 G HN 0.472 nan 8.290 nan 0.000 0.555 14 N N 1.508 120.240 118.700 0.053 0.000 2.449 14 N HA 0.008 4.748 4.740 -0.000 0.000 0.191 14 N C 0.057 175.583 175.510 0.026 0.000 1.161 14 N CA 0.196 53.265 53.050 0.033 0.000 0.863 14 N CB -0.257 38.242 38.487 0.020 0.000 0.980 14 N HN 0.391 nan 8.380 nan 0.000 0.458 15 N N 1.754 120.482 118.700 0.047 0.000 2.757 15 N HA 0.228 4.968 4.740 -0.000 0.000 0.296 15 N C -2.695 172.798 175.510 -0.028 0.000 1.874 15 N CA -0.838 52.223 53.050 0.019 0.000 0.885 15 N CB 1.330 39.841 38.487 0.040 0.000 1.242 15 N HN 0.273 nan 8.380 nan 0.000 0.488 16 P HA 0.206 nan 4.420 nan 0.000 0.271 16 P C -2.457 174.626 177.300 -0.362 0.000 1.218 16 P CA -0.734 62.137 63.100 -0.382 0.000 0.780 16 P CB 0.185 31.734 31.700 -0.252 0.000 0.901 17 P HA 0.039 nan 4.420 nan 0.000 0.274 17 P C -0.138 177.031 177.300 -0.218 0.000 1.231 17 P CA 0.091 63.047 63.100 -0.241 0.000 0.790 17 P CB 0.362 31.945 31.700 -0.195 0.000 0.951 18 H N 4.679 123.586 119.070 -0.271 0.000 2.819 18 H HA 0.089 4.645 4.556 -0.000 0.000 0.303 18 H C -1.477 173.538 175.328 -0.522 0.000 1.058 18 H CA -1.763 54.016 56.048 -0.447 0.000 1.471 18 H CB 0.791 30.201 29.762 -0.587 0.000 1.480 18 H HN 0.248 nan 8.280 nan 0.000 0.517 19 P HA -0.071 nan 4.420 nan 0.000 0.229 19 P C -0.562 176.696 177.300 -0.069 0.000 1.160 19 P CA 0.535 63.329 63.100 -0.511 0.000 0.777 19 P CB 0.155 30.999 31.700 -1.428 0.000 0.814 20 H N -2.386 116.776 119.070 0.153 0.000 2.591 20 H HA -0.146 4.410 4.556 -0.000 0.000 0.325 20 H C -0.433 174.978 175.328 0.137 0.000 1.096 20 H CA -0.183 55.923 56.048 0.096 0.000 1.108 20 H CB -2.529 27.207 29.762 -0.043 0.000 1.590 20 H HN 0.334 nan 8.280 nan 0.000 0.399 21 W N 0.820 122.206 121.300 0.143 0.000 2.148 21 W HA 0.143 4.803 4.660 0.000 0.000 0.347 21 W C -1.596 174.693 176.519 -0.384 0.000 1.288 21 W CA -2.173 55.028 57.345 -0.240 0.000 1.252 21 W CB 0.081 29.494 29.460 -0.078 0.000 1.156 21 W HN 0.150 nan 8.180 nan 0.000 0.580 22 P HA -0.028 nan 4.420 nan 0.000 0.264 22 P C 0.635 177.768 177.300 -0.278 0.000 1.179 22 P CA 1.659 64.459 63.100 -0.501 0.000 0.763 22 P CB 0.278 31.380 31.700 -0.996 0.000 0.806 23 G N 2.830 111.558 108.800 -0.120 0.000 2.168 23 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.257 23 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.257 23 G C 0.432 175.353 174.900 0.035 0.000 0.997 23 G CA 0.429 45.515 45.100 -0.024 0.000 0.708 23 G HN 0.687 nan 8.290 nan 0.000 0.520 24 D N -1.459 118.974 120.400 0.055 0.000 2.692 24 D HA -0.043 4.597 4.640 -0.000 0.000 0.233 24 D C 0.993 177.380 176.300 0.145 0.000 1.172 24 D CA 1.783 55.852 54.000 0.115 0.000 0.636 24 D CB -1.162 39.690 40.800 0.086 0.000 1.028 24 D HN 1.763 nan 8.370 nan 0.000 0.419 25 A N 0.447 123.382 122.820 0.191 0.000 2.498 25 A HA 0.227 4.547 4.320 -0.000 0.000 0.239 25 A C 1.477 179.206 177.584 0.241 0.000 1.068 25 A CA 0.334 52.500 52.037 0.216 0.000 0.766 25 A CB 0.429 19.568 19.000 0.232 0.000 1.003 25 A HN 0.443 nan 8.150 nan 0.000 0.497 26 R N 0.604 121.151 120.500 0.079 0.000 2.276 26 R HA 0.301 4.641 4.340 -0.000 0.000 0.203 26 R C 0.147 176.439 176.300 -0.013 0.000 1.017 26 R CA 0.741 56.785 56.100 -0.093 0.000 1.010 26 R CB 0.038 30.017 30.300 -0.535 0.000 0.900 26 R HN 0.744 nan 8.270 nan 0.000 0.469 27 I N -0.729 119.887 120.570 0.076 0.000 2.787 27 I HA 0.351 4.521 4.170 -0.000 0.000 0.294 27 I C -1.842 174.168 176.117 -0.179 0.000 1.365 27 I CA -0.919 60.376 61.300 -0.008 0.000 1.029 27 I CB 2.013 39.908 38.000 -0.175 0.000 1.313 27 I HN -0.122 nan 8.210 nan 0.000 0.431 28 A N 7.908 130.479 122.820 -0.416 0.000 2.288 28 A HA 0.774 5.094 4.320 -0.000 0.000 0.320 28 A C -1.332 175.965 177.584 -0.478 0.000 1.217 28 A CA -0.505 51.131 52.037 -0.669 0.000 0.840 28 A CB 0.835 18.982 19.000 -1.422 0.000 1.179 28 A HN 0.626 nan 8.150 nan 0.000 0.504 29 L N 2.048 122.991 121.223 -0.466 0.000 2.307 29 L HA 0.552 4.892 4.340 -0.000 0.000 0.284 29 L C 0.469 177.128 176.870 -0.351 0.000 1.023 29 L CA -0.440 54.177 54.840 -0.372 0.000 0.810 29 L CB 1.983 43.860 42.059 -0.302 0.000 1.231 29 L HN 0.647 nan 8.230 nan 0.000 0.423 30 S N 3.503 118.990 115.700 -0.355 0.000 2.577 30 S HA 0.521 4.991 4.470 -0.000 0.000 0.294 30 S C -0.657 173.782 174.600 -0.269 0.000 1.161 30 S CA -0.563 57.472 58.200 -0.275 0.000 1.143 30 S CB -0.013 63.020 63.200 -0.278 0.000 0.991 30 S HN 0.302 nan 8.310 nan 0.000 0.475 31 F N 3.472 123.383 119.950 -0.065 0.000 2.427 31 F HA 0.462 4.989 4.527 -0.000 0.000 0.352 31 F C 0.325 175.961 175.800 -0.274 0.000 1.100 31 F CA -0.386 57.576 58.000 -0.063 0.000 1.191 31 F CB 1.289 40.340 39.000 0.086 0.000 1.128 31 F HN 0.185 nan 8.300 nan 0.000 0.533 32 V N 5.354 125.170 119.914 -0.163 0.000 2.483 32 V HA 0.324 4.444 4.120 -0.000 0.000 0.297 32 V C -0.896 174.949 176.094 -0.415 0.000 1.027 32 V CA -0.776 61.249 62.300 -0.457 0.000 0.855 32 V CB 1.788 33.186 31.823 -0.709 0.000 0.995 32 V HN 0.478 nan 8.190 nan 0.000 0.424 33 L N 5.982 126.927 121.223 -0.463 0.000 2.265 33 L HA 0.530 4.870 4.340 -0.000 0.000 0.289 33 L C 0.183 176.875 176.870 -0.297 0.000 1.033 33 L CA 0.162 54.788 54.840 -0.356 0.000 0.814 33 L CB 0.955 42.792 42.059 -0.370 0.000 1.203 33 L HN 0.572 nan 8.230 nan 0.000 0.423 34 N N 4.210 122.734 118.700 -0.294 0.000 2.520 34 N HA 0.078 4.818 4.740 -0.000 0.000 0.273 34 N C -1.452 174.053 175.510 -0.009 0.000 1.155 34 N CA -0.025 52.951 53.050 -0.123 0.000 0.967 34 N CB 1.007 39.349 38.487 -0.241 0.000 1.092 34 N HN 0.541 nan 8.380 nan 0.000 0.457 35 Y N 1.384 121.666 120.300 -0.030 0.000 2.447 35 Y HA 0.212 4.762 4.550 -0.000 0.000 0.325 35 Y C 0.273 176.132 175.900 -0.068 0.000 0.976 35 Y CA -0.297 57.758 58.100 -0.076 0.000 1.280 35 Y CB 0.682 39.087 38.460 -0.092 0.000 1.104 35 Y HN 0.581 nan 8.280 nan 0.000 0.486 36 E N 1.901 121.746 120.200 -0.592 0.000 2.474 36 E HA 0.071 4.421 4.350 -0.000 0.000 0.215 36 E C -0.483 175.861 176.600 -0.427 0.000 0.867 36 E CA -0.047 56.046 56.400 -0.511 0.000 1.135 36 E CB 0.637 29.840 29.700 -0.829 0.000 1.147 36 E HN 0.542 nan 8.360 nan 0.000 0.534 37 E N 0.554 120.418 120.200 -0.560 0.000 2.415 37 E HA 0.259 4.609 4.350 -0.000 0.000 0.260 37 E C 0.797 177.279 176.600 -0.196 0.000 1.016 37 E CA 1.075 57.337 56.400 -0.229 0.000 0.924 37 E CB 0.627 30.164 29.700 -0.271 0.000 0.961 37 E HN 0.337 nan 8.360 nan 0.000 0.459 38 G N 2.188 110.985 108.800 -0.005 0.000 2.195 38 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.224 38 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.224 38 G C 0.822 175.577 174.900 -0.243 0.000 0.990 38 G CA -0.056 45.024 45.100 -0.033 0.000 0.639 38 G HN 0.766 nan 8.290 nan 0.000 0.514 39 G N 0.181 108.896 108.800 -0.142 0.000 3.274 39 G HA2 0.466 4.426 3.960 -0.000 0.000 0.250 39 G HA3 0.466 4.426 3.960 -0.000 0.000 0.250 39 G C 0.596 175.544 174.900 0.078 0.000 1.024 39 G CA 0.992 45.994 45.100 -0.165 0.000 0.840 39 G HN 0.776 nan 8.290 nan 0.000 0.522 40 E N 0.876 121.197 120.200 0.201 0.000 2.620 40 E HA 0.226 4.576 4.350 -0.000 0.000 0.255 40 E C -0.502 176.201 176.600 0.172 0.000 1.346 40 E CA -0.577 55.991 56.400 0.281 0.000 1.013 40 E CB 0.748 30.487 29.700 0.066 0.000 1.131 40 E HN 0.000 nan 8.360 nan 0.000 0.608 41 R N -0.768 119.746 120.500 0.022 0.000 2.449 41 R HA 0.242 4.582 4.340 -0.000 0.000 0.296 41 R C -0.488 175.706 176.300 -0.177 0.000 1.047 41 R CA 0.118 56.172 56.100 -0.075 0.000 1.018 41 R CB 0.087 30.302 30.300 -0.142 0.000 0.962 41 R HN 0.513 nan 8.270 nan 0.000 0.428 42 C N 2.836 122.005 119.300 -0.219 0.000 3.199 42 C HA 0.077 4.537 4.460 -0.000 0.000 0.392 42 C C 1.521 176.369 174.990 -0.237 0.000 1.050 42 C CA -0.755 58.049 59.018 -0.358 0.000 1.222 42 C CB 0.907 28.140 27.740 -0.845 0.000 1.595 42 C HN 0.823 nan 8.230 nan 0.000 0.560 43 V N 3.577 123.393 119.914 -0.163 0.000 2.568 43 V HA -0.120 3.999 4.120 -0.000 0.000 0.253 43 V C 1.756 177.805 176.094 -0.074 0.000 1.072 43 V CA 2.116 64.361 62.300 -0.093 0.000 1.084 43 V CB -0.955 30.828 31.823 -0.066 0.000 0.676 43 V HN 0.848 nan 8.190 nan 0.000 0.469 44 L N -0.073 121.073 121.223 -0.128 0.000 2.275 44 L HA -0.051 4.289 4.340 -0.000 0.000 0.215 44 L C 2.393 179.320 176.870 0.095 0.000 1.119 44 L CA 1.674 56.488 54.840 -0.044 0.000 0.790 44 L CB -0.871 41.149 42.059 -0.064 0.000 0.919 44 L HN 0.467 nan 8.230 nan 0.000 0.443 45 H N -0.908 118.146 119.070 -0.027 0.000 2.551 45 H HA 0.180 4.736 4.556 -0.000 0.000 0.271 45 H C 1.536 176.851 175.328 -0.022 0.000 0.984 45 H CA 0.199 56.227 56.048 -0.033 0.000 1.164 45 H CB 0.554 30.280 29.762 -0.059 0.000 1.437 45 H HN 0.418 nan 8.280 nan 0.000 0.550 46 G N 1.090 109.942 108.800 0.087 0.000 2.176 46 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.232 46 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.232 46 G C -0.173 174.743 174.900 0.027 0.000 0.986 46 G CA 0.036 45.168 45.100 0.053 0.000 0.643 46 G HN 0.331 nan 8.290 nan 0.000 0.522 47 D N 0.092 120.497 120.400 0.007 0.000 2.383 47 D HA 0.436 5.076 4.640 -0.000 0.000 0.248 47 D C 1.472 177.747 176.300 -0.041 0.000 1.170 47 D CA 0.397 54.382 54.000 -0.025 0.000 0.977 47 D CB 0.743 41.515 40.800 -0.047 0.000 1.120 47 D HN 0.421 nan 8.370 nan 0.000 0.481 48 K N -1.066 119.303 120.400 -0.052 0.000 2.374 48 K HA 0.083 4.403 4.320 -0.000 0.000 0.196 48 K C 0.388 176.949 176.600 -0.065 0.000 1.023 48 K CA 0.213 56.468 56.287 -0.053 0.000 1.103 48 K CB 0.253 32.723 32.500 -0.051 0.000 0.848 48 K HN 0.537 nan 8.250 nan 0.000 0.528 49 E N -0.431 119.721 120.200 -0.080 0.000 2.430 49 E HA 0.289 4.639 4.350 -0.000 0.000 0.279 49 E C -1.166 175.371 176.600 -0.104 0.000 1.003 49 E CA -1.071 55.275 56.400 -0.089 0.000 0.801 49 E CB 1.089 30.730 29.700 -0.099 0.000 1.313 49 E HN 0.047 nan 8.360 nan 0.000 0.459 50 S N 0.349 115.995 115.700 -0.091 0.000 2.645 50 S HA 0.261 4.731 4.470 -0.000 0.000 0.266 50 S C 0.237 174.763 174.600 -0.122 0.000 1.258 50 S CA -0.687 57.459 58.200 -0.090 0.000 0.990 50 S CB 1.175 64.373 63.200 -0.003 0.000 0.967 50 S HN 0.605 nan 8.310 nan 0.000 0.556 51 E N -0.177 119.932 120.200 -0.153 0.000 2.390 51 E HA 0.530 4.880 4.350 -0.000 0.000 0.261 51 E C 0.279 176.813 176.600 -0.111 0.000 1.076 51 E CA 0.275 56.564 56.400 -0.184 0.000 0.905 51 E CB 1.015 30.537 29.700 -0.297 0.000 0.984 51 E HN 0.772 nan 8.360 nan 0.000 0.427 52 A N 3.642 126.365 122.820 -0.161 0.000 2.474 52 A HA 0.239 4.559 4.320 -0.000 0.000 0.221 52 A C -0.488 177.201 177.584 0.176 0.000 1.298 52 A CA -0.295 51.709 52.037 -0.055 0.000 1.008 52 A CB 0.222 19.118 19.000 -0.172 0.000 1.217 52 A HN 0.394 nan 8.150 nan 0.000 0.553 53 F N 0.256 120.321 119.950 0.193 0.000 2.399 53 F HA 0.541 5.068 4.527 -0.000 0.000 0.328 53 F C 1.040 177.053 175.800 0.355 0.000 1.084 53 F CA -1.684 56.466 58.000 0.249 0.000 1.053 53 F CB 0.529 39.681 39.000 0.253 0.000 1.209 53 F HN 0.023 nan 8.300 nan 0.000 0.502 54 L N 1.857 123.335 121.223 0.424 0.000 3.823 54 L HA -0.254 4.086 4.340 -0.000 0.000 0.525 54 L C -0.110 176.811 176.870 0.086 0.000 1.247 54 L CA 0.530 55.484 54.840 0.191 0.000 0.776 54 L CB -1.986 40.155 42.059 0.137 0.000 1.443 54 L HN 0.730 nan 8.230 nan 0.000 0.831 55 S N -2.314 113.445 115.700 0.097 0.000 2.671 55 S HA 0.732 5.202 4.470 -0.000 0.000 0.277 55 S C -0.188 174.420 174.600 0.012 0.000 1.165 55 S CA -1.247 56.967 58.200 0.022 0.000 0.822 55 S CB 2.621 65.896 63.200 0.124 0.000 1.150 55 S HN 0.221 nan 8.310 nan 0.000 0.479 59 A N 0.956 123.816 122.820 0.066 0.000 2.423 59 A HA 0.860 5.180 4.320 -0.000 0.000 0.246 59 A C 1.139 178.771 177.584 0.080 0.000 1.278 59 A CA 0.553 52.629 52.037 0.064 0.000 0.903 59 A CB -0.411 18.616 19.000 0.044 0.000 0.997 59 A HN 1.564 nan 8.150 nan 0.000 0.510 60 A N 0.290 123.172 122.820 0.105 0.000 2.531 60 A HA 0.457 4.777 4.320 -0.000 0.000 0.236 60 A C 0.187 177.827 177.584 0.094 0.000 1.062 60 A CA 0.311 52.421 52.037 0.121 0.000 0.760 60 A CB 0.150 19.239 19.000 0.150 0.000 0.995 60 A HN 0.408 nan 8.150 nan 0.000 0.501 61 Q N 0.747 120.585 119.800 0.064 0.000 2.348 61 Q HA 0.529 4.869 4.340 -0.000 0.000 0.271 61 Q C -2.591 173.403 176.000 -0.010 0.000 1.067 61 Q CA -2.054 53.758 55.803 0.015 0.000 0.839 61 Q CB 1.013 29.750 28.738 -0.001 0.000 1.354 61 Q HN 0.488 nan 8.270 nan 0.000 0.447 62 P HA 0.200 nan 4.420 nan 0.000 0.271 62 P C -0.653 176.606 177.300 -0.069 0.000 1.218 62 P CA -0.059 62.992 63.100 -0.083 0.000 0.780 62 P CB 0.493 32.109 31.700 -0.139 0.000 0.901 63 L N 2.925 124.107 121.223 -0.068 0.000 2.296 63 L HA 0.287 4.627 4.340 -0.000 0.000 0.286 63 L C 0.515 177.340 176.870 -0.074 0.000 1.023 63 L CA -0.959 53.830 54.840 -0.084 0.000 0.812 63 L CB 1.081 43.070 42.059 -0.117 0.000 1.223 63 L HN 0.215 nan 8.230 nan 0.000 0.421 64 Q N 2.359 122.117 119.800 -0.070 0.000 2.293 64 Q HA 0.207 4.547 4.340 -0.000 0.000 0.263 64 Q C 1.128 177.095 176.000 -0.056 0.000 1.002 64 Q CA 0.592 56.357 55.803 -0.063 0.000 0.910 64 Q CB 1.166 29.870 28.738 -0.057 0.000 1.185 64 Q HN 0.930 nan 8.270 nan 0.000 0.401 65 G N 1.426 110.193 108.800 -0.054 0.000 2.168 65 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.263 65 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.263 65 G C 0.178 175.052 174.900 -0.044 0.000 0.977 65 G CA 0.511 45.584 45.100 -0.046 0.000 0.659 65 G HN 0.746 nan 8.290 nan 0.000 0.533 66 V N -4.162 115.722 119.914 -0.050 0.000 3.141 66 V HA 0.887 5.007 4.120 -0.000 0.000 0.312 66 V C 0.154 176.223 176.094 -0.041 0.000 1.157 66 V CA -1.898 60.375 62.300 -0.044 0.000 1.041 66 V CB 1.571 33.365 31.823 -0.048 0.000 1.071 66 V HN 0.304 nan 8.190 nan 0.000 0.441 67 R N 0.744 121.227 120.500 -0.028 0.000 2.410 67 R HA 0.512 4.852 4.340 -0.000 0.000 0.288 67 R C -0.347 175.980 176.300 0.045 0.000 1.051 67 R CA -0.396 55.698 56.100 -0.010 0.000 1.021 67 R CB 0.933 31.223 30.300 -0.015 0.000 1.032 67 R HN 0.966 nan 8.270 nan 0.000 0.481 73 S N 1.130 116.864 115.700 0.055 0.000 2.368 73 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 73 S C 1.996 176.659 174.600 0.105 0.000 1.030 73 S CA 1.146 59.391 58.200 0.074 0.000 0.999 73 S CB -0.112 63.115 63.200 0.045 0.000 0.844 73 S HN 0.174 nan 8.310 nan 0.000 0.459 74 L N -0.383 120.892 121.223 0.088 0.000 2.083 74 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 74 L C 2.247 179.160 176.870 0.072 0.000 1.083 74 L CA 1.382 56.260 54.840 0.064 0.000 0.752 74 L CB -0.579 41.495 42.059 0.026 0.000 0.899 74 L HN 0.356 nan 8.230 nan 0.000 0.433 75 Y N 0.408 120.713 120.300 0.007 0.000 2.200 75 Y HA -0.226 4.324 4.550 -0.000 0.000 0.290 75 Y C 2.570 178.481 175.900 0.019 0.000 1.137 75 Y CA 1.348 59.446 58.100 -0.003 0.000 1.163 75 Y CB -0.266 38.182 38.460 -0.020 0.000 0.988 75 Y HN 0.186 nan 8.280 nan 0.000 0.518 76 E N -1.261 119.046 120.200 0.179 0.000 2.160 76 E HA -0.289 4.061 4.350 -0.000 0.000 0.195 76 E C 1.756 178.420 176.600 0.106 0.000 0.991 76 E CA 1.330 57.804 56.400 0.124 0.000 0.810 76 E CB -0.422 29.346 29.700 0.114 0.000 0.742 76 E HN 0.547 nan 8.360 nan 0.000 0.466 77 Y N 0.984 121.291 120.300 0.011 0.000 2.151 77 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 77 Y C 2.312 178.207 175.900 -0.009 0.000 1.166 77 Y CA 1.889 59.988 58.100 -0.001 0.000 1.163 77 Y CB -0.599 37.842 38.460 -0.032 0.000 0.974 77 Y HN 0.018 nan 8.280 nan 0.000 0.511 78 G N -1.205 107.623 108.800 0.046 0.000 2.418 78 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 78 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 78 G C 1.783 176.648 174.900 -0.058 0.000 1.158 78 G CA 1.281 46.356 45.100 -0.043 0.000 0.771 78 G HN 0.527 nan 8.290 nan 0.000 0.545 79 S N 0.049 115.741 115.700 -0.013 0.000 2.425 79 S HA 0.100 4.570 4.470 -0.000 0.000 0.225 79 S C 2.210 176.858 174.600 0.080 0.000 1.024 79 S CA 0.571 58.823 58.200 0.086 0.000 0.951 79 S CB -0.080 63.189 63.200 0.115 0.000 0.796 79 S HN 0.408 nan 8.310 nan 0.000 0.498 80 R N 0.952 121.473 120.500 0.035 0.000 2.080 80 R HA 0.346 4.686 4.340 -0.000 0.000 0.222 80 R C 2.248 178.605 176.300 0.095 0.000 1.107 80 R CA 1.207 57.353 56.100 0.077 0.000 0.980 80 R CB -0.207 30.104 30.300 0.019 0.000 0.879 80 R HN 0.538 nan 8.270 nan 0.000 0.439 81 A N -0.694 122.026 122.820 -0.166 0.000 1.917 81 A HA 0.258 4.578 4.320 -0.000 0.000 0.200 81 A C 2.071 179.509 177.584 -0.244 0.000 1.671 81 A CA 0.455 52.347 52.037 -0.241 0.000 1.034 81 A CB -0.604 18.032 19.000 -0.605 0.000 1.057 81 A HN 0.309 nan 8.150 nan 0.000 0.507 82 G N -0.068 108.469 108.800 -0.440 0.000 2.440 82 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.218 82 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.218 82 G C 1.599 176.457 174.900 -0.070 0.000 1.154 82 G CA 1.530 46.541 45.100 -0.148 0.000 0.767 82 G HN 0.657 nan 8.290 nan 0.000 0.552 83 V N -0.212 119.618 119.914 -0.140 0.000 2.343 83 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 83 V C 2.406 178.342 176.094 -0.263 0.000 1.051 83 V CA 2.120 64.280 62.300 -0.233 0.000 1.036 83 V CB -0.386 31.222 31.823 -0.359 0.000 0.654 83 V HN 0.622 nan 8.190 nan 0.000 0.451 84 W N 0.101 121.382 121.300 -0.032 0.000 2.381 84 W HA -0.068 4.592 4.660 -0.000 0.000 0.301 84 W C 2.717 179.230 176.519 -0.010 0.000 1.205 84 W CA 1.434 58.764 57.345 -0.025 0.000 1.285 84 W CB -0.412 29.022 29.460 -0.042 0.000 1.133 84 W HN 0.100 nan 8.180 nan 0.000 0.521 85 R N 0.813 121.424 120.500 0.185 0.000 2.096 85 R HA -0.201 4.139 4.340 -0.000 0.000 0.240 85 R C 1.940 178.302 176.300 0.102 0.000 1.139 85 R CA 1.884 58.052 56.100 0.114 0.000 0.952 85 R CB -0.679 29.668 30.300 0.078 0.000 0.854 85 R HN 0.242 nan 8.270 nan 0.000 0.436 86 L N 0.319 121.600 121.223 0.095 0.000 2.056 86 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 86 L C 2.450 179.450 176.870 0.216 0.000 1.078 86 L CA 0.957 55.888 54.840 0.152 0.000 0.749 86 L CB -0.396 41.737 42.059 0.124 0.000 0.901 86 L HN 0.264 nan 8.230 nan 0.000 0.433 87 L N -0.213 121.083 121.223 0.121 0.000 2.046 87 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 87 L C 2.658 179.648 176.870 0.201 0.000 1.077 87 L CA 1.440 56.372 54.840 0.154 0.000 0.747 87 L CB -0.520 41.592 42.059 0.088 0.000 0.896 87 L HN 0.245 nan 8.230 nan 0.000 0.432 88 K N -0.184 120.317 120.400 0.169 0.000 2.097 88 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 88 K C 2.033 178.665 176.600 0.054 0.000 1.049 88 K CA 1.203 57.558 56.287 0.113 0.000 0.933 88 K CB -0.288 32.269 32.500 0.095 0.000 0.717 88 K HN 0.096 nan 8.250 nan 0.000 0.442 89 L N 0.487 121.728 121.223 0.030 0.000 1.994 89 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 89 L C 1.900 178.640 176.870 -0.217 0.000 1.071 89 L CA 1.765 56.533 54.840 -0.119 0.000 0.745 89 L CB -0.521 41.426 42.059 -0.187 0.000 0.892 89 L HN 0.019 nan 8.230 nan 0.000 0.431 90 F N -0.153 119.757 119.950 -0.066 0.000 2.293 90 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 90 F C 2.447 178.231 175.800 -0.026 0.000 1.086 90 F CA 1.461 59.411 58.000 -0.082 0.000 1.375 90 F CB -0.484 38.465 39.000 -0.085 0.000 1.045 90 F HN 0.128 nan 8.300 nan 0.000 0.516 91 K N 1.152 121.646 120.400 0.157 0.000 2.001 91 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 91 K C 2.217 178.814 176.600 -0.005 0.000 1.048 91 K CA 1.463 57.795 56.287 0.076 0.000 0.932 91 K CB -0.370 32.177 32.500 0.078 0.000 0.715 91 K HN 0.082 nan 8.250 nan 0.000 0.437 92 R N -0.053 120.426 120.500 -0.033 0.000 2.103 92 R HA -0.092 4.248 4.340 -0.000 0.000 0.242 92 R C 1.590 177.822 176.300 -0.113 0.000 1.142 92 R CA 1.610 57.668 56.100 -0.070 0.000 0.960 92 R CB -0.054 30.198 30.300 -0.080 0.000 0.858 92 R HN 0.065 nan 8.270 nan 0.000 0.439 93 R N 0.325 120.721 120.500 -0.172 0.000 2.310 93 R HA 0.012 4.352 4.340 -0.000 0.000 0.202 93 R C 0.314 176.478 176.300 -0.228 0.000 0.933 93 R CA 0.359 56.315 56.100 -0.241 0.000 1.054 93 R CB -0.728 29.345 30.300 -0.378 0.000 0.985 93 R HN 0.333 nan 8.270 nan 0.000 0.489 94 N N 0.417 119.038 118.700 -0.132 0.000 2.725 94 N HA -0.164 4.576 4.740 -0.000 0.000 0.251 94 N C -1.590 173.847 175.510 -0.122 0.000 1.031 94 N CA 0.375 53.370 53.050 -0.092 0.000 0.720 94 N CB -0.973 37.460 38.487 -0.091 0.000 0.930 94 N HN -0.062 nan 8.380 nan 0.000 0.543 95 V N 1.660 121.535 119.914 -0.065 0.000 2.409 95 V HA 0.552 4.672 4.120 -0.000 0.000 0.291 95 V C -1.894 174.332 176.094 0.221 0.000 1.020 95 V CA -1.339 60.948 62.300 -0.021 0.000 0.848 95 V CB 1.909 33.627 31.823 -0.176 0.000 0.990 95 V HN 0.164 nan 8.190 nan 0.000 0.430 96 P HA 0.389 nan 4.420 nan 0.000 0.275 96 P C -0.913 176.459 177.300 0.120 0.000 1.228 96 P CA -0.206 63.030 63.100 0.227 0.000 0.786 96 P CB 1.053 32.832 31.700 0.130 0.000 0.927 97 L N 1.265 122.512 121.223 0.041 0.000 2.330 97 L HA 0.479 4.819 4.340 -0.000 0.000 0.271 97 L C 0.515 177.285 176.870 -0.166 0.000 1.013 97 L CA -0.544 54.091 54.840 -0.342 0.000 0.816 97 L CB 1.852 43.347 42.059 -0.940 0.000 1.287 97 L HN 0.229 nan 8.230 nan 0.000 0.435 98 T N 1.507 115.932 114.554 -0.215 0.000 2.767 98 T HA 0.391 4.741 4.350 -0.000 0.000 0.284 98 T C -0.294 174.246 174.700 -0.266 0.000 0.973 98 T CA -0.356 61.649 62.100 -0.159 0.000 0.996 98 T CB 1.363 70.159 68.868 -0.120 0.000 0.927 98 T HN 0.153 nan 8.240 nan 0.000 0.456 99 V N 5.084 124.922 119.914 -0.125 0.000 2.383 99 V HA 0.319 4.439 4.120 -0.000 0.000 0.275 99 V C -0.395 175.756 176.094 0.094 0.000 1.036 99 V CA -0.791 61.440 62.300 -0.116 0.000 0.889 99 V CB 0.374 32.146 31.823 -0.085 0.000 0.985 99 V HN 0.719 nan 8.190 nan 0.000 0.459 100 F N 4.204 124.060 119.950 -0.158 0.000 2.509 100 F HA 0.505 5.032 4.527 -0.000 0.000 0.350 100 F C 0.823 176.656 175.800 0.056 0.000 1.220 100 F CA -1.220 56.684 58.000 -0.160 0.000 1.151 100 F CB 0.277 39.010 39.000 -0.446 0.000 1.379 100 F HN 0.519 nan 8.300 nan 0.000 0.610 101 A N 4.080 127.043 122.820 0.238 0.000 2.252 101 A HA 0.586 4.906 4.320 -0.000 0.000 0.309 101 A C -0.317 177.365 177.584 0.164 0.000 1.285 101 A CA -0.568 51.595 52.037 0.211 0.000 0.900 101 A CB 0.331 19.409 19.000 0.131 0.000 1.157 101 A HN 0.355 nan 8.150 nan 0.000 0.536 102 V N 3.189 123.184 119.914 0.134 0.000 2.508 102 V HA 0.359 4.479 4.120 -0.000 0.000 0.281 102 V C 1.251 177.379 176.094 0.057 0.000 1.041 102 V CA 0.239 62.552 62.300 0.022 0.000 1.016 102 V CB 0.376 32.153 31.823 -0.076 0.000 0.984 102 V HN 1.112 nan 8.190 nan 0.000 0.478 106 A N 0.373 123.313 122.820 0.201 0.000 1.883 106 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 106 A C 1.946 179.584 177.584 0.090 0.000 1.186 106 A CA 2.109 54.229 52.037 0.138 0.000 0.624 106 A CB -0.809 18.248 19.000 0.095 0.000 0.822 106 A HN 0.630 nan 8.150 nan 0.000 0.444 107 Q N -0.886 118.962 119.800 0.080 0.000 2.152 107 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 107 Q C 2.135 178.171 176.000 0.059 0.000 0.985 107 Q CA 1.597 57.439 55.803 0.065 0.000 0.863 107 Q CB -0.178 28.600 28.738 0.067 0.000 0.904 107 Q HN 0.620 nan 8.270 nan 0.000 0.422 108 R N -0.103 120.434 120.500 0.063 0.000 2.275 108 R HA 0.045 4.385 4.340 -0.000 0.000 0.199 108 R C 0.470 176.826 176.300 0.093 0.000 0.989 108 R CA 0.291 56.430 56.100 0.064 0.000 1.016 108 R CB 0.247 30.571 30.300 0.040 0.000 0.918 108 R HN 0.024 nan 8.270 nan 0.000 0.473 109 N N 0.233 118.997 118.700 0.107 0.000 2.687 109 N HA 0.113 4.853 4.740 -0.000 0.000 0.275 109 N C -2.161 173.364 175.510 0.025 0.000 1.789 109 N CA -1.739 51.366 53.050 0.092 0.000 0.806 109 N CB 1.034 39.611 38.487 0.150 0.000 1.256 109 N HN -0.137 nan 8.380 nan 0.000 0.500 110 P HA -0.127 nan 4.420 nan 0.000 0.220 110 P C 1.001 178.311 177.300 0.016 0.000 1.148 110 P CA 0.908 64.019 63.100 0.018 0.000 0.803 110 P CB 0.679 32.399 31.700 0.034 0.000 0.782 111 E N 0.607 120.841 120.200 0.056 0.000 2.077 111 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 111 E C 1.983 178.649 176.600 0.109 0.000 0.989 111 E CA 0.863 57.328 56.400 0.109 0.000 0.800 111 E CB -1.372 28.429 29.700 0.169 0.000 0.746 111 E HN -0.025 nan 8.360 nan 0.000 0.452 112 V N 0.257 120.163 119.914 -0.014 0.000 2.427 112 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 112 V C 2.048 177.961 176.094 -0.302 0.000 1.051 112 V CA 1.262 63.378 62.300 -0.306 0.000 1.048 112 V CB -0.331 31.088 31.823 -0.674 0.000 0.666 112 V HN 0.303 nan 8.190 nan 0.000 0.456 113 I N 0.077 120.503 120.570 -0.240 0.000 2.179 113 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 113 I C 2.597 178.671 176.117 -0.072 0.000 1.088 113 I CA 1.756 62.955 61.300 -0.168 0.000 1.357 113 I CB -1.548 36.389 38.000 -0.105 0.000 1.051 113 I HN 0.352 nan 8.210 nan 0.000 0.409 114 R N 1.020 121.505 120.500 -0.025 0.000 2.096 114 R HA -0.123 4.217 4.340 -0.000 0.000 0.240 114 R C 1.327 177.641 176.300 0.024 0.000 1.139 114 R CA 1.293 57.401 56.100 0.012 0.000 0.952 114 R CB -0.132 30.190 30.300 0.036 0.000 0.854 114 R HN 0.352 nan 8.270 nan 0.000 0.436 118 A N -0.095 122.712 122.820 -0.021 0.000 2.019 118 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 118 A C 1.419 178.962 177.584 -0.069 0.000 1.164 118 A CA 2.246 54.268 52.037 -0.025 0.000 0.644 118 A CB -0.374 18.628 19.000 0.004 0.000 0.805 118 A HN 0.576 nan 8.150 nan 0.000 0.449 119 D N -1.359 118.963 120.400 -0.130 0.000 2.340 119 D HA 0.281 4.921 4.640 -0.000 0.000 0.220 119 D C 1.347 177.371 176.300 -0.461 0.000 1.039 119 D CA 1.070 54.907 54.000 -0.272 0.000 0.866 119 D CB 0.082 40.710 40.800 -0.286 0.000 0.913 119 D HN 0.550 nan 8.370 nan 0.000 0.523 120 G N 0.517 109.139 108.800 -0.296 0.000 2.141 120 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.242 120 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.242 120 G C 0.060 174.854 174.900 -0.176 0.000 0.982 120 G CA -0.131 44.850 45.100 -0.199 0.000 0.662 120 G HN 0.480 nan 8.290 nan 0.000 0.527 121 H N 0.377 119.436 119.070 -0.019 0.000 2.615 121 H HA 0.478 5.033 4.556 -0.000 0.000 0.363 121 H C 0.605 175.923 175.328 -0.016 0.000 1.148 121 H CA 0.115 56.138 56.048 -0.041 0.000 1.401 121 H CB 0.937 30.645 29.762 -0.089 0.000 1.461 121 H HN 0.400 nan 8.280 nan 0.000 0.588 122 E N 2.531 122.810 120.200 0.132 0.000 2.338 122 E HA 0.061 4.411 4.350 -0.000 0.000 0.272 122 E C -0.661 175.998 176.600 0.097 0.000 1.029 122 E CA -0.661 55.805 56.400 0.109 0.000 0.872 122 E CB 0.508 30.281 29.700 0.121 0.000 1.015 122 E HN 0.361 nan 8.360 nan 0.000 0.417 123 I N 5.496 126.125 120.570 0.098 0.000 2.306 123 I HA 0.128 4.298 4.170 -0.000 0.000 0.288 123 I C 0.158 176.345 176.117 0.118 0.000 1.036 123 I CA -0.652 60.701 61.300 0.089 0.000 1.221 123 I CB -0.054 37.985 38.000 0.065 0.000 1.385 123 I HN 0.544 nan 8.210 nan 0.000 0.472 124 C N 5.143 124.526 119.300 0.138 0.000 2.365 124 C HA 0.524 4.984 4.460 -0.000 0.000 0.351 124 C C 1.060 176.041 174.990 -0.015 0.000 1.240 124 C CA -0.245 58.836 59.018 0.105 0.000 2.062 124 C CB 1.161 29.043 27.740 0.237 0.000 2.387 124 C HN 0.862 nan 8.230 nan 0.000 0.537 125 S N 2.356 117.970 115.700 -0.144 0.000 2.510 125 S HA 0.141 4.611 4.470 -0.000 0.000 0.279 125 S C 0.444 174.657 174.600 -0.646 0.000 1.284 125 S CA 0.187 58.187 58.200 -0.334 0.000 1.059 125 S CB 0.042 63.013 63.200 -0.382 0.000 0.901 125 S HN 0.951 nan 8.310 nan 0.000 0.491 126 H N 3.542 122.293 119.070 -0.532 0.000 2.486 126 H HA 0.399 4.955 4.556 -0.000 0.000 0.284 126 H C 0.810 175.865 175.328 -0.455 0.000 1.103 126 H CA 0.540 56.304 56.048 -0.473 0.000 1.089 126 H CB -0.388 29.332 29.762 -0.071 0.000 1.603 126 H HN 1.036 nan 8.280 nan 0.000 0.557 127 G N 0.287 108.699 108.800 -0.646 0.000 2.746 127 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.685 127 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.685 127 G C 0.172 175.116 174.900 0.073 0.000 1.350 127 G CA -0.049 44.874 45.100 -0.295 0.000 0.837 127 G HN 0.301 nan 8.290 nan 0.000 0.564 128 Y N 1.264 121.653 120.300 0.147 0.000 2.220 128 Y HA 0.240 4.790 4.550 -0.000 0.000 0.291 128 Y C 1.611 177.563 175.900 0.087 0.000 1.129 128 Y CA 2.090 60.247 58.100 0.096 0.000 1.161 128 Y CB 0.181 38.653 38.460 0.021 0.000 0.997 128 Y HN 0.549 nan 8.280 nan 0.000 0.522 129 R N -1.206 119.323 120.500 0.049 0.000 2.750 129 R HA 0.093 4.433 4.340 -0.000 0.000 0.281 129 R C -1.775 174.620 176.300 0.159 0.000 0.972 129 R CA -0.881 55.185 56.100 -0.056 0.000 0.912 129 R CB 0.298 30.579 30.300 -0.030 0.000 1.187 129 R HN 0.295 nan 8.270 nan 0.000 0.464 130 W N 5.627 126.875 121.300 -0.087 0.000 1.912 130 W HA 0.388 5.048 4.660 -0.000 0.000 0.399 130 W C -0.255 176.268 176.519 0.007 0.000 0.800 130 W CA -0.460 56.852 57.345 -0.055 0.000 1.593 130 W CB -0.250 29.163 29.460 -0.077 0.000 1.769 130 W HN 0.520 nan 8.180 nan 0.000 0.281 131 I N -0.021 120.433 120.570 -0.192 0.000 3.279 131 I HA 0.515 4.685 4.170 -0.000 0.000 0.315 131 I C -0.684 175.261 176.117 -0.286 0.000 1.187 131 I CA -1.292 59.831 61.300 -0.296 0.000 0.953 131 I CB 1.861 39.703 38.000 -0.262 0.000 1.279 131 I HN -0.165 nan 8.210 nan 0.000 0.465 132 D N 1.033 121.282 120.400 -0.252 0.000 2.348 132 D HA 0.231 4.871 4.640 -0.000 0.000 0.253 132 D C -0.371 175.801 176.300 -0.213 0.000 1.161 132 D CA 0.345 54.267 54.000 -0.130 0.000 0.876 132 D CB 0.562 41.333 40.800 -0.047 0.000 1.160 132 D HN 0.510 nan 8.370 nan 0.000 0.459 133 Y N 1.822 122.094 120.300 -0.046 0.000 2.457 133 Y HA 0.035 4.585 4.550 -0.000 0.000 0.263 133 Y C 2.009 177.854 175.900 -0.091 0.000 1.164 133 Y CA -0.166 57.907 58.100 -0.045 0.000 1.274 133 Y CB 0.162 38.608 38.460 -0.023 0.000 1.097 133 Y HN 0.432 nan 8.280 nan 0.000 0.523 134 Q N 0.327 120.095 119.800 -0.053 0.000 2.096 134 Q HA -0.202 4.138 4.340 -0.000 0.000 0.208 134 Q C -0.291 175.452 176.000 -0.428 0.000 0.993 134 Q CA 1.860 57.480 55.803 -0.305 0.000 0.862 134 Q CB -0.266 28.162 28.738 -0.516 0.000 0.915 134 Q HN 0.454 nan 8.270 nan 0.000 0.416 138 E N 0.964 121.163 120.200 -0.002 0.000 2.070 138 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 138 E C 1.942 178.535 176.600 -0.012 0.000 1.004 138 E CA 1.939 58.331 56.400 -0.014 0.000 0.805 138 E CB -0.134 29.553 29.700 -0.021 0.000 0.744 138 E HN 0.524 nan 8.360 nan 0.000 0.451 139 A N 0.786 123.603 122.820 -0.005 0.000 1.902 139 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 139 A C 2.121 179.714 177.584 0.014 0.000 1.181 139 A CA 1.803 53.842 52.037 0.002 0.000 0.623 139 A CB -0.611 18.392 19.000 0.005 0.000 0.818 139 A HN 0.413 nan 8.150 nan 0.000 0.443 140 Q N -0.861 118.944 119.800 0.009 0.000 2.123 140 Q HA -0.180 4.160 4.340 -0.000 0.000 0.199 140 Q C 2.069 178.056 176.000 -0.021 0.000 0.966 140 Q CA 1.510 57.317 55.803 0.006 0.000 0.845 140 Q CB -0.104 28.615 28.738 -0.032 0.000 0.907 140 Q HN 0.810 nan 8.270 nan 0.000 0.439 141 E N 0.233 120.426 120.200 -0.013 0.000 2.110 141 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 141 E C 2.073 178.691 176.600 0.030 0.000 0.988 141 E CA 0.762 57.179 56.400 0.028 0.000 0.804 141 E CB 0.024 29.745 29.700 0.036 0.000 0.745 141 E HN 0.191 nan 8.360 nan 0.000 0.458 142 R N 0.581 121.082 120.500 0.001 0.000 2.081 142 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 142 R C 1.989 178.314 176.300 0.042 0.000 1.131 142 R CA 1.784 57.876 56.100 -0.013 0.000 0.960 142 R CB -0.031 30.253 30.300 -0.027 0.000 0.856 142 R HN 0.209 nan 8.270 nan 0.000 0.436 143 E N -0.589 119.661 120.200 0.083 0.000 2.058 143 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 143 E C 0.563 177.260 176.600 0.162 0.000 0.997 143 E CA 0.995 57.460 56.400 0.108 0.000 0.801 143 E CB -0.192 29.588 29.700 0.133 0.000 0.746 143 E HN 0.505 nan 8.360 nan 0.000 0.450 147 E N 1.866 122.062 120.200 -0.008 0.000 2.072 147 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 147 E C 2.004 178.603 176.600 -0.002 0.000 0.985 147 E CA 1.944 58.275 56.400 -0.115 0.000 0.801 147 E CB 0.039 29.478 29.700 -0.435 0.000 0.750 147 E HN 0.424 nan 8.360 nan 0.000 0.452 148 A N 0.657 123.562 122.820 0.141 0.000 1.883 148 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 148 A C 2.362 180.083 177.584 0.228 0.000 1.186 148 A CA 1.779 53.968 52.037 0.253 0.000 0.624 148 A CB -0.860 18.355 19.000 0.358 0.000 0.822 148 A HN 0.367 nan 8.150 nan 0.000 0.444 149 I N -1.117 119.615 120.570 0.270 0.000 2.163 149 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 149 I C 2.745 178.935 176.117 0.121 0.000 1.085 149 I CA 1.812 63.245 61.300 0.221 0.000 1.347 149 I CB -0.357 37.761 38.000 0.197 0.000 1.044 149 I HN 0.377 nan 8.210 nan 0.000 0.408 150 R N 1.278 121.827 120.500 0.082 0.000 2.083 150 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 150 R C 2.360 178.693 176.300 0.055 0.000 1.137 150 R CA 1.776 57.904 56.100 0.047 0.000 0.951 150 R CB -0.265 30.046 30.300 0.018 0.000 0.851 150 R HN 0.305 nan 8.270 nan 0.000 0.434 151 I N 0.761 121.372 120.570 0.068 0.000 2.179 151 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 151 I C 2.249 178.413 176.117 0.079 0.000 1.088 151 I CA 1.167 62.513 61.300 0.077 0.000 1.357 151 I CB -0.154 37.912 38.000 0.110 0.000 1.051 151 I HN 0.238 nan 8.210 nan 0.000 0.409 152 L N -0.161 121.120 121.223 0.096 0.000 2.141 152 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 152 L C 2.576 179.491 176.870 0.075 0.000 1.094 152 L CA 1.258 56.151 54.840 0.089 0.000 0.763 152 L CB -0.794 41.329 42.059 0.107 0.000 0.908 152 L HN 0.267 nan 8.230 nan 0.000 0.437 153 T N -0.734 113.864 114.554 0.073 0.000 2.708 153 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 153 T C 1.728 176.455 174.700 0.044 0.000 1.037 153 T CA 1.322 63.456 62.100 0.056 0.000 1.146 153 T CB -0.129 68.767 68.868 0.046 0.000 0.865 153 T HN 0.378 nan 8.240 nan 0.000 0.435 154 E N 0.659 120.884 120.200 0.043 0.000 2.077 154 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 154 E C 2.182 178.803 176.600 0.035 0.000 0.989 154 E CA 0.875 57.296 56.400 0.035 0.000 0.800 154 E CB -0.230 29.490 29.700 0.034 0.000 0.746 154 E HN 0.413 nan 8.360 nan 0.000 0.452 155 L N 0.307 121.554 121.223 0.040 0.000 2.240 155 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 155 L C 2.591 179.478 176.870 0.029 0.000 1.106 155 L CA 1.377 56.238 54.840 0.034 0.000 0.793 155 L CB -0.203 41.877 42.059 0.036 0.000 0.927 155 L HN 0.284 nan 8.230 nan 0.000 0.446 156 T N -5.366 109.208 114.554 0.034 0.000 2.990 156 T HA 0.259 4.609 4.350 -0.000 0.000 0.250 156 T C 1.495 176.214 174.700 0.032 0.000 1.041 156 T CA 0.565 62.684 62.100 0.032 0.000 1.010 156 T CB 0.952 69.845 68.868 0.041 0.000 1.003 156 T HN 0.357 nan 8.240 nan 0.000 0.499 157 G N 0.959 109.779 108.800 0.033 0.000 2.199 157 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.254 157 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.254 157 G C -0.161 174.759 174.900 0.033 0.000 0.982 157 G CA 0.252 45.370 45.100 0.030 0.000 0.632 157 G HN 0.735 nan 8.290 nan 0.000 0.529 158 Q N -0.405 119.419 119.800 0.041 0.000 2.359 158 Q HA 0.495 4.835 4.340 -0.000 0.000 0.274 158 Q C 0.107 176.139 176.000 0.054 0.000 1.074 158 Q CA -1.070 54.759 55.803 0.044 0.000 0.810 158 Q CB 1.858 30.627 28.738 0.051 0.000 1.342 158 Q HN 0.586 nan 8.270 nan 0.000 0.427 159 R N 1.270 121.797 120.500 0.045 0.000 2.543 159 R HA 0.358 4.698 4.340 -0.000 0.000 0.277 159 R C -2.250 174.104 176.300 0.090 0.000 1.074 159 R CA -1.163 54.969 56.100 0.055 0.000 1.076 159 R CB -0.199 30.107 30.300 0.010 0.000 0.993 159 R HN 0.211 nan 8.270 nan 0.000 0.459 160 P HA -0.067 nan 4.420 nan 0.000 0.268 160 P C 0.538 177.993 177.300 0.259 0.000 1.205 160 P CA -0.298 62.930 63.100 0.213 0.000 0.771 160 P CB 1.048 32.914 31.700 0.277 0.000 0.858 161 V N -0.458 119.600 119.914 0.241 0.000 3.621 161 V HA 0.447 4.567 4.120 -0.000 0.000 0.285 161 V C 0.687 176.902 176.094 0.200 0.000 1.346 161 V CA 0.605 63.056 62.300 0.252 0.000 1.104 161 V CB -0.122 31.821 31.823 0.199 0.000 0.913 161 V HN 0.607 nan 8.190 nan 0.000 0.432 162 G N -1.030 107.754 108.800 -0.027 0.000 2.533 162 G HA2 0.539 4.499 3.960 -0.000 0.000 0.304 162 G HA3 0.539 4.499 3.960 -0.000 0.000 0.304 162 G C -2.142 172.429 174.900 -0.549 0.000 1.263 162 G CA -0.756 43.839 45.100 -0.842 0.000 0.964 162 G HN 0.255 nan 8.290 nan 0.000 0.479 163 W N 1.504 122.250 121.300 -0.923 0.000 2.998 163 W HA 0.618 5.278 4.660 0.000 0.000 0.335 163 W C -2.630 173.557 176.519 -0.553 0.000 1.110 163 W CA -1.202 55.654 57.345 -0.814 0.000 1.230 163 W CB 2.221 30.961 29.460 -1.200 0.000 1.405 163 W HN 0.479 nan 8.180 nan 0.000 0.493 164 Y N 4.485 124.076 120.300 -1.183 0.000 2.301 164 Y HA 0.206 4.756 4.550 -0.000 0.000 0.325 164 Y C 0.445 175.913 175.900 -0.719 0.000 1.103 164 Y CA -0.111 57.434 58.100 -0.924 0.000 1.182 164 Y CB 1.591 39.091 38.460 -1.600 0.000 1.139 164 Y HN 0.322 nan 8.280 nan 0.000 0.443 165 T N 3.268 117.421 114.554 -0.669 0.000 2.809 165 T HA 0.254 4.604 4.350 -0.000 0.000 0.260 165 T C 1.366 175.833 174.700 -0.389 0.000 1.039 165 T CA 1.707 63.599 62.100 -0.345 0.000 1.141 165 T CB -0.490 68.325 68.868 -0.089 0.000 0.869 165 T HN 1.155 nan 8.240 nan 0.000 0.437 166 G N 1.368 109.646 108.800 -0.870 0.000 4.794 166 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.275 166 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.275 166 G C 0.230 175.118 174.900 -0.020 0.000 1.648 166 G CA -0.236 44.637 45.100 -0.378 0.000 1.154 166 G HN 0.452 nan 8.290 nan 0.000 0.680 167 R N 3.252 123.780 120.500 0.045 0.000 3.268 167 R HA 0.415 4.755 4.340 -0.000 0.000 0.217 167 R C 0.817 177.170 176.300 0.087 0.000 1.568 167 R CA 0.584 56.719 56.100 0.058 0.000 1.322 167 R CB -0.254 30.058 30.300 0.020 0.000 1.280 167 R HN 0.706 nan 8.270 nan 0.000 0.667 168 T N -1.873 112.707 114.554 0.043 0.000 2.813 168 T HA 0.420 4.770 4.350 -0.000 0.000 0.297 168 T C 0.896 175.606 174.700 0.017 0.000 1.036 168 T CA -0.670 61.446 62.100 0.027 0.000 1.044 168 T CB 1.767 70.632 68.868 -0.004 0.000 0.993 168 T HN 0.393 nan 8.240 nan 0.000 0.535 169 G N 0.002 108.804 108.800 0.004 0.000 2.820 169 G HA2 0.563 4.523 3.960 -0.000 0.000 0.291 169 G HA3 0.563 4.523 3.960 -0.000 0.000 0.291 169 G C -2.057 172.808 174.900 -0.058 0.000 1.323 169 G CA -1.838 43.230 45.100 -0.054 0.000 1.055 169 G HN 0.501 nan 8.290 nan 0.000 0.520 170 P HA -0.019 nan 4.420 nan 0.000 0.228 170 P C 1.018 178.282 177.300 -0.061 0.000 1.151 170 P CA 0.791 63.854 63.100 -0.061 0.000 0.770 170 P CB 0.321 31.985 31.700 -0.061 0.000 0.786 171 N N -2.343 116.319 118.700 -0.063 0.000 2.282 171 N HA 0.026 4.766 4.740 -0.000 0.000 0.185 171 N C 1.356 176.801 175.510 -0.108 0.000 1.099 171 N CA 0.628 53.633 53.050 -0.075 0.000 0.878 171 N CB -0.512 37.938 38.487 -0.062 0.000 0.993 171 N HN 0.063 nan 8.380 nan 0.000 0.481 172 T N 1.429 115.918 114.554 -0.108 0.000 2.622 172 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 172 T C 1.958 176.525 174.700 -0.222 0.000 1.047 172 T CA 1.162 63.165 62.100 -0.162 0.000 1.159 172 T CB -0.010 68.787 68.868 -0.118 0.000 0.863 172 T HN 0.251 nan 8.240 nan 0.000 0.422 173 R N 0.434 120.833 120.500 -0.169 0.000 2.092 173 R HA 0.065 4.405 4.340 -0.000 0.000 0.231 173 R C 2.750 178.913 176.300 -0.228 0.000 1.119 173 R CA 0.676 56.658 56.100 -0.197 0.000 0.970 173 R CB -0.221 30.006 30.300 -0.121 0.000 0.864 173 R HN 0.235 nan 8.270 nan 0.000 0.440 174 R N 1.298 121.695 120.500 -0.172 0.000 2.083 174 R HA -0.119 4.221 4.340 -0.000 0.000 0.237 174 R C 2.234 178.424 176.300 -0.183 0.000 1.137 174 R CA 1.384 57.390 56.100 -0.157 0.000 0.951 174 R CB -0.370 29.863 30.300 -0.110 0.000 0.851 174 R HN 0.216 nan 8.270 nan 0.000 0.434 175 L N 0.726 121.830 121.223 -0.199 0.000 2.042 175 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 175 L C 1.454 178.161 176.870 -0.271 0.000 1.076 175 L CA 0.680 55.391 54.840 -0.216 0.000 0.749 175 L CB -0.396 41.528 42.059 -0.225 0.000 0.893 175 L HN -0.032 nan 8.230 nan 0.000 0.432 179 E N 1.380 121.529 120.200 -0.085 0.000 2.160 179 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 179 E C 1.474 178.014 176.600 -0.101 0.000 0.991 179 E CA 2.758 59.105 56.400 -0.089 0.000 0.810 179 E CB -0.686 28.959 29.700 -0.092 0.000 0.742 179 E HN 0.533 nan 8.360 nan 0.000 0.466 180 G N -0.835 107.930 108.800 -0.058 0.000 2.179 180 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 180 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 180 G C 0.947 175.810 174.900 -0.062 0.000 0.977 180 G CA 0.423 45.508 45.100 -0.025 0.000 0.641 180 G HN 0.820 nan 8.290 nan 0.000 0.533 181 G N -0.653 108.000 108.800 -0.245 0.000 2.939 181 G HA2 0.450 4.410 3.960 -0.000 0.000 0.210 181 G HA3 0.450 4.410 3.960 -0.000 0.000 0.210 181 G C 0.328 175.025 174.900 -0.339 0.000 1.160 181 G CA -0.087 44.807 45.100 -0.345 0.000 0.770 181 G HN 0.365 nan 8.290 nan 0.000 0.543 182 F N 0.306 120.301 119.950 0.076 0.000 2.404 182 F HA 0.422 4.949 4.527 -0.000 0.000 0.345 182 F C 1.286 177.145 175.800 0.097 0.000 1.110 182 F CA -0.885 57.157 58.000 0.071 0.000 1.130 182 F CB 1.736 40.782 39.000 0.076 0.000 1.129 182 F HN -0.201 nan 8.300 nan 0.000 0.500 183 L N 2.665 124.040 121.223 0.254 0.000 2.291 183 L HA -0.080 4.260 4.340 -0.000 0.000 0.214 183 L C -0.487 176.593 176.870 0.349 0.000 1.120 183 L CA 0.696 55.695 54.840 0.265 0.000 0.799 183 L CB -0.380 41.825 42.059 0.243 0.000 0.925 183 L HN 0.724 nan 8.230 nan 0.000 0.446 184 Y N -2.302 118.062 120.300 0.107 0.000 2.677 184 Y HA 0.500 5.050 4.550 -0.000 0.000 0.334 184 Y C -1.581 174.338 175.900 0.032 0.000 1.196 184 Y CA -2.087 55.955 58.100 -0.098 0.000 1.059 184 Y CB 0.617 39.043 38.460 -0.057 0.000 1.315 184 Y HN -0.033 nan 8.280 nan 0.000 0.455 185 D N -0.056 120.409 120.400 0.109 0.000 2.477 185 D HA 0.484 5.124 4.640 -0.000 0.000 0.234 185 D C -0.930 175.485 176.300 0.191 0.000 1.048 185 D CA -0.970 53.084 54.000 0.091 0.000 0.959 185 D CB 2.229 43.116 40.800 0.145 0.000 1.408 185 D HN 0.534 nan 8.370 nan 0.000 0.496 186 S N -0.235 115.548 115.700 0.137 0.000 2.855 186 S HA 0.095 4.565 4.470 -0.000 0.000 0.249 186 S C -0.283 174.414 174.600 0.162 0.000 1.033 186 S CA -0.452 57.829 58.200 0.135 0.000 1.038 186 S CB 0.104 63.379 63.200 0.125 0.000 0.960 186 S HN 0.383 nan 8.310 nan 0.000 0.548 187 D N 3.916 124.367 120.400 0.084 0.000 3.008 187 D HA 0.098 4.738 4.640 -0.000 0.000 0.242 187 D C 0.587 176.803 176.300 -0.141 0.000 1.222 187 D CA 0.414 54.404 54.000 -0.018 0.000 0.883 187 D CB 0.146 40.914 40.800 -0.054 0.000 1.110 187 D HN 0.507 nan 8.370 nan 0.000 0.455 188 T N -2.843 111.521 114.554 -0.316 0.000 2.841 188 T HA 0.469 4.819 4.350 -0.000 0.000 0.296 188 T C -0.470 173.818 174.700 -0.687 0.000 1.166 188 T CA -0.761 61.141 62.100 -0.330 0.000 1.007 188 T CB 1.329 70.189 68.868 -0.013 0.000 1.253 188 T HN -0.021 nan 8.240 nan 0.000 0.511 189 Y N 0.260 120.660 120.300 0.166 0.000 2.685 189 Y HA 0.285 4.835 4.550 -0.000 0.000 0.257 189 Y C 0.530 176.486 175.900 0.093 0.000 1.053 189 Y CA -0.945 57.232 58.100 0.128 0.000 1.106 189 Y CB 0.407 38.932 38.460 0.109 0.000 1.193 189 Y HN 0.787 nan 8.280 nan 0.000 0.602 190 D N -2.283 118.218 120.400 0.168 0.000 2.433 190 D HA 0.179 4.819 4.640 -0.000 0.000 0.211 190 D C 0.135 176.482 176.300 0.079 0.000 1.114 190 D CA 0.384 54.457 54.000 0.122 0.000 0.837 190 D CB 0.995 41.855 40.800 0.100 0.000 0.984 190 D HN 0.139 nan 8.370 nan 0.000 0.505 191 D N -0.783 119.681 120.400 0.106 0.000 2.692 191 D HA 0.144 4.784 4.640 -0.000 0.000 0.290 191 D C -0.750 175.600 176.300 0.083 0.000 1.281 191 D CA -0.318 53.737 54.000 0.092 0.000 0.804 191 D CB 1.735 42.607 40.800 0.120 0.000 1.331 191 D HN -0.291 nan 8.370 nan 0.000 0.432 192 D N 0.180 120.627 120.400 0.078 0.000 2.398 192 D HA 0.271 4.911 4.640 -0.000 0.000 0.210 192 D C 0.054 176.393 176.300 0.064 0.000 1.094 192 D CA 0.316 54.347 54.000 0.052 0.000 0.839 192 D CB 1.423 42.242 40.800 0.033 0.000 0.963 192 D HN 0.167 nan 8.370 nan 0.000 0.506 193 L N 0.269 121.537 121.223 0.075 0.000 2.415 193 L HA 0.382 4.722 4.340 -0.000 0.000 0.256 193 L C -2.548 174.248 176.870 -0.122 0.000 1.010 193 L CA -2.114 52.724 54.840 -0.003 0.000 0.826 193 L CB 2.902 44.959 42.059 -0.004 0.000 1.405 193 L HN -0.344 nan 8.230 nan 0.000 0.410 194 P HA 0.182 nan 4.420 nan 0.000 0.271 194 P C -1.808 175.105 177.300 -0.644 0.000 1.233 194 P CA 0.143 62.760 63.100 -0.804 0.000 0.789 194 P CB 0.317 31.174 31.700 -1.404 0.000 0.951 195 Y N -3.061 116.870 120.300 -0.615 0.000 2.624 195 Y HA 0.606 5.156 4.550 -0.000 0.000 0.334 195 Y C -1.795 173.874 175.900 -0.386 0.000 1.155 195 Y CA -1.639 56.248 58.100 -0.356 0.000 1.046 195 Y CB 0.406 38.703 38.460 -0.271 0.000 1.316 195 Y HN 0.278 nan 8.280 nan 0.000 0.457 196 W N 3.149 124.612 121.300 0.271 0.000 2.345 196 W HA 0.271 4.931 4.660 0.000 0.000 0.308 196 W C 0.412 177.054 176.519 0.205 0.000 1.273 196 W CA -0.001 57.446 57.345 0.170 0.000 1.243 196 W CB 0.689 30.353 29.460 0.339 0.000 1.260 196 W HN 0.526 nan 8.180 nan 0.000 0.509 197 D N 4.468 125.031 120.400 0.272 0.000 2.488 197 D HA -0.066 4.574 4.640 -0.000 0.000 0.238 197 D C -1.217 175.222 176.300 0.231 0.000 1.138 197 D CA -0.649 53.508 54.000 0.262 0.000 0.873 197 D CB 1.492 42.408 40.800 0.193 0.000 1.183 197 D HN 0.111 nan 8.370 nan 0.000 0.458 198 P HA -0.114 nan 4.420 nan 0.000 0.220 198 P C 0.581 177.937 177.300 0.093 0.000 1.144 198 P CA 1.009 64.200 63.100 0.153 0.000 0.800 198 P CB 0.137 31.901 31.700 0.106 0.000 0.772 199 A N -1.330 121.523 122.820 0.055 0.000 2.206 199 A HA 0.065 4.385 4.320 -0.000 0.000 0.211 199 A C 1.145 178.703 177.584 -0.044 0.000 1.158 199 A CA 0.282 52.323 52.037 0.008 0.000 0.761 199 A CB -0.842 18.150 19.000 -0.012 0.000 0.801 199 A HN 0.113 nan 8.150 nan 0.000 0.473 200 S N 0.931 116.558 115.700 -0.122 0.000 2.560 200 S HA 0.363 4.833 4.470 -0.000 0.000 0.284 200 S C 0.615 174.952 174.600 -0.439 0.000 1.327 200 S CA 0.504 58.452 58.200 -0.421 0.000 1.055 200 S CB 0.516 63.146 63.200 -0.950 0.000 0.868 200 S HN 0.713 nan 8.310 nan 0.000 0.506 201 T N -1.250 113.101 114.554 -0.337 0.000 2.907 201 T HA 0.719 5.069 4.350 -0.000 0.000 0.290 201 T C 1.137 175.894 174.700 0.095 0.000 1.066 201 T CA -0.458 61.637 62.100 -0.008 0.000 1.012 201 T CB 1.398 70.283 68.868 0.028 0.000 1.184 201 T HN 0.427 nan 8.240 nan 0.000 0.522 202 A N 0.243 123.250 122.820 0.312 0.000 1.908 202 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 202 A C 2.182 179.830 177.584 0.106 0.000 1.181 202 A CA 2.092 54.272 52.037 0.239 0.000 0.627 202 A CB -1.094 17.982 19.000 0.125 0.000 0.818 202 A HN 1.019 nan 8.150 nan 0.000 0.445 203 E N -0.231 120.010 120.200 0.067 0.000 2.072 203 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 203 E C 0.176 176.796 176.600 0.033 0.000 0.982 203 E CA 0.953 57.378 56.400 0.042 0.000 0.803 203 E CB -0.008 29.711 29.700 0.031 0.000 0.755 203 E HN 0.493 nan 8.360 nan 0.000 0.453 204 K N 1.932 122.338 120.400 0.011 0.000 2.679 204 K HA 0.314 4.634 4.320 -0.000 0.000 0.188 204 K C -2.599 173.974 176.600 -0.045 0.000 1.055 204 K CA -1.933 54.363 56.287 0.014 0.000 1.006 204 K CB 1.966 34.476 32.500 0.017 0.000 1.317 204 K HN 0.125 nan 8.250 nan 0.000 0.584 205 P HA 0.010 nan 4.420 nan 0.000 0.275 205 P C -1.056 176.348 177.300 0.173 0.000 1.227 205 P CA -0.007 62.956 63.100 -0.229 0.000 0.781 205 P CB 0.824 32.266 31.700 -0.431 0.000 0.906 206 H N 3.159 122.324 119.070 0.158 0.000 2.727 206 H HA 0.329 4.885 4.556 -0.000 0.000 0.330 206 H C -1.094 174.417 175.328 0.305 0.000 0.986 206 H CA -0.913 55.293 56.048 0.262 0.000 1.251 206 H CB 1.332 31.158 29.762 0.107 0.000 1.493 206 H HN 0.247 nan 8.280 nan 0.000 0.515 207 L N 5.976 127.041 121.223 -0.263 0.000 2.349 207 L HA 0.221 4.561 4.340 -0.000 0.000 0.275 207 L C -0.862 175.716 176.870 -0.488 0.000 1.115 207 L CA -0.207 54.334 54.840 -0.498 0.000 0.820 207 L CB 0.903 42.647 42.059 -0.525 0.000 1.135 207 L HN 0.344 nan 8.230 nan 0.000 0.445 208 V N 6.833 126.390 119.914 -0.595 0.000 2.398 208 V HA 0.403 4.523 4.120 -0.000 0.000 0.286 208 V C 0.116 175.882 176.094 -0.546 0.000 1.026 208 V CA -0.382 61.578 62.300 -0.567 0.000 0.868 208 V CB 1.358 32.573 31.823 -1.013 0.000 0.982 208 V HN 0.559 nan 8.190 nan 0.000 0.443 209 I N 6.893 127.304 120.570 -0.265 0.000 2.428 209 I HA 0.332 4.502 4.170 -0.000 0.000 0.279 209 I C -2.489 173.567 176.117 -0.101 0.000 1.040 209 I CA -1.925 59.235 61.300 -0.233 0.000 1.171 209 I CB 1.866 39.699 38.000 -0.279 0.000 1.312 209 I HN 0.410 nan 8.210 nan 0.000 0.470 210 P HA -0.029 nan 4.420 nan 0.000 0.266 210 P C -0.931 176.407 177.300 0.064 0.000 1.195 210 P CA 0.353 63.450 63.100 -0.005 0.000 0.768 210 P CB 0.573 32.305 31.700 0.053 0.000 0.838 211 Y N 2.453 122.688 120.300 -0.109 0.000 2.771 211 Y HA 0.688 5.238 4.550 -0.000 0.000 0.359 211 Y C 0.086 176.084 175.900 0.164 0.000 1.247 211 Y CA -0.586 57.499 58.100 -0.025 0.000 1.324 211 Y CB 1.018 39.442 38.460 -0.060 0.000 1.539 211 Y HN 0.319 nan 8.280 nan 0.000 0.698 212 T N 1.092 115.427 114.554 -0.364 0.000 2.982 212 T HA 0.414 4.764 4.350 -0.000 0.000 0.321 212 T C -0.688 173.869 174.700 -0.239 0.000 1.229 212 T CA -0.588 61.401 62.100 -0.185 0.000 1.044 212 T CB 0.557 69.267 68.868 -0.264 0.000 1.184 212 T HN 0.583 nan 8.240 nan 0.000 0.477 213 L N 3.065 124.234 121.223 -0.091 0.000 2.858 213 L HA 0.328 4.668 4.340 -0.000 0.000 0.251 213 L C 1.710 178.543 176.870 -0.061 0.000 1.149 213 L CA -0.080 54.693 54.840 -0.111 0.000 0.955 213 L CB 0.311 42.238 42.059 -0.220 0.000 1.289 213 L HN 0.744 nan 8.230 nan 0.000 0.542 214 D N -0.743 119.649 120.400 -0.013 0.000 2.490 214 D HA -0.073 4.567 4.640 -0.000 0.000 0.244 214 D C 0.992 177.396 176.300 0.172 0.000 0.979 214 D CA 0.820 54.848 54.000 0.047 0.000 0.924 214 D CB -0.116 40.767 40.800 0.139 0.000 1.075 214 D HN 0.128 nan 8.370 nan 0.000 0.488 215 T N 0.020 114.689 114.554 0.191 0.000 4.098 215 T HA 0.297 4.647 4.350 -0.000 0.000 0.291 215 T C -0.033 174.756 174.700 0.148 0.000 1.440 215 T CA -0.785 61.421 62.100 0.176 0.000 1.164 215 T CB -0.624 68.241 68.868 -0.006 0.000 1.313 215 T HN 0.048 nan 8.240 nan 0.000 0.951 216 N N 2.533 121.423 118.700 0.316 0.000 2.455 216 N HA 0.163 4.903 4.740 -0.000 0.000 0.285 216 N C -1.257 174.479 175.510 0.377 0.000 1.080 216 N CA -0.418 52.804 53.050 0.287 0.000 0.932 216 N CB 2.342 40.904 38.487 0.124 0.000 1.610 216 N HN 0.584 nan 8.380 nan 0.000 0.493 220 F N 1.641 121.607 119.950 0.027 0.000 2.365 220 F HA -0.073 4.454 4.527 -0.000 0.000 0.300 220 F C 2.149 177.923 175.800 -0.044 0.000 1.090 220 F CA 1.876 59.881 58.000 0.007 0.000 1.408 220 F CB 0.383 39.343 39.000 -0.067 0.000 1.060 220 F HN -0.006 nan 8.300 nan 0.000 0.534 221 T N -3.713 110.902 114.554 0.102 0.000 3.145 221 T HA 0.269 4.619 4.350 -0.000 0.000 0.281 221 T C 0.312 175.015 174.700 0.004 0.000 1.003 221 T CA -0.387 61.741 62.100 0.046 0.000 0.901 221 T CB -0.090 68.799 68.868 0.034 0.000 1.112 221 T HN 0.052 nan 8.240 nan 0.000 0.535 222 Q N 0.415 120.190 119.800 -0.043 0.000 2.195 222 Q HA 0.510 4.850 4.340 -0.000 0.000 0.250 222 Q C 0.261 176.215 176.000 -0.078 0.000 0.988 222 Q CA -0.925 54.836 55.803 -0.070 0.000 0.911 222 Q CB 2.138 30.807 28.738 -0.115 0.000 1.258 222 Q HN 0.045 nan 8.270 nan 0.000 0.475 223 V N 1.206 121.078 119.914 -0.071 0.000 3.458 223 V HA -0.019 4.101 4.120 -0.000 0.000 0.318 223 V C 0.001 176.037 176.094 -0.096 0.000 1.182 223 V CA 0.784 63.046 62.300 -0.063 0.000 1.303 223 V CB -1.404 30.394 31.823 -0.042 0.000 1.073 223 V HN 0.574 nan 8.190 nan 0.000 0.418 224 Q N -0.889 118.826 119.800 -0.141 0.000 3.234 224 Q HA 0.366 4.706 4.340 -0.000 0.000 0.175 224 Q C -0.280 175.529 176.000 -0.318 0.000 0.978 224 Q CA 0.609 56.297 55.803 -0.192 0.000 1.231 224 Q CB 1.127 29.770 28.738 -0.158 0.000 1.790 224 Q HN 0.432 nan 8.270 nan 0.000 0.598 225 G N 2.243 110.778 108.800 -0.442 0.000 2.687 225 G HA2 0.367 4.327 3.960 -0.000 0.000 0.106 225 G HA3 0.367 4.327 3.960 -0.000 0.000 0.106 225 G C -1.700 172.565 174.900 -1.059 0.000 1.082 225 G CA -0.172 44.405 45.100 -0.871 0.000 1.394 225 G HN 0.272 nan 8.290 nan 0.000 0.627 226 F N 1.295 121.027 119.950 -0.363 0.000 2.565 226 F HA 0.504 5.030 4.527 -0.000 0.000 0.313 226 F C 0.620 176.304 175.800 -0.192 0.000 1.091 226 F CA -0.724 57.037 58.000 -0.398 0.000 0.915 226 F CB 2.351 40.806 39.000 -0.908 0.000 1.208 226 F HN 0.462 nan 8.300 nan 0.000 0.453 227 N N -0.380 118.407 118.700 0.144 0.000 2.294 227 N HA 0.128 4.868 4.740 -0.000 0.000 0.186 227 N C -0.514 175.157 175.510 0.268 0.000 1.107 227 N CA 0.022 53.184 53.050 0.186 0.000 0.884 227 N CB 0.229 38.775 38.487 0.098 0.000 1.030 227 N HN 0.580 nan 8.380 nan 0.000 0.482 228 N N -2.155 116.729 118.700 0.306 0.000 2.853 228 N HA 0.359 5.099 4.740 -0.000 0.000 0.258 228 N C 0.728 176.475 175.510 0.395 0.000 1.444 228 N CA -0.486 52.754 53.050 0.317 0.000 0.837 228 N CB 0.765 39.354 38.487 0.171 0.000 1.489 228 N HN -0.083 nan 8.380 nan 0.000 0.529 229 G N -0.432 108.554 108.800 0.309 0.000 2.408 229 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 229 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 229 G C 1.017 176.085 174.900 0.280 0.000 1.150 229 G CA 1.229 46.527 45.100 0.330 0.000 0.776 229 G HN 0.755 nan 8.290 nan 0.000 0.542 230 E N 0.943 121.260 120.200 0.195 0.000 2.085 230 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 230 E C 2.471 179.195 176.600 0.206 0.000 0.994 230 E CA 1.704 58.212 56.400 0.180 0.000 0.801 230 E CB -0.374 29.398 29.700 0.120 0.000 0.743 230 E HN 0.602 nan 8.360 nan 0.000 0.453 231 Q N -1.111 118.795 119.800 0.177 0.000 2.084 231 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 231 Q C 2.018 178.040 176.000 0.036 0.000 0.978 231 Q CA 1.477 57.380 55.803 0.166 0.000 0.844 231 Q CB -0.331 28.551 28.738 0.241 0.000 0.898 231 Q HN 0.344 nan 8.270 nan 0.000 0.426 232 F N 0.587 120.301 119.950 -0.393 0.000 2.146 232 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 232 F C 1.905 177.518 175.800 -0.312 0.000 1.096 232 F CA 1.007 58.501 58.000 -0.843 0.000 1.275 232 F CB -0.396 38.187 39.000 -0.695 0.000 1.008 232 F HN 0.046 nan 8.300 nan 0.000 0.480 233 F N 1.204 121.060 119.950 -0.157 0.000 2.095 233 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 233 F C 2.386 178.059 175.800 -0.211 0.000 1.104 233 F CA 1.958 59.848 58.000 -0.183 0.000 1.232 233 F CB -0.700 38.281 39.000 -0.033 0.000 0.987 233 F HN -0.026 nan 8.300 nan 0.000 0.475 234 Q N -0.636 119.051 119.800 -0.189 0.000 2.124 234 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 234 Q C 2.134 177.957 176.000 -0.295 0.000 0.977 234 Q CA 1.879 57.526 55.803 -0.259 0.000 0.850 234 Q CB -1.186 27.553 28.738 0.001 0.000 0.901 234 Q HN 0.631 nan 8.270 nan 0.000 0.429 235 Y N 1.291 121.393 120.300 -0.328 0.000 2.114 235 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 235 Y C 2.175 177.808 175.900 -0.445 0.000 1.143 235 Y CA 1.436 59.373 58.100 -0.273 0.000 1.135 235 Y CB -0.271 38.118 38.460 -0.117 0.000 0.980 235 Y HN 0.003 nan 8.280 nan 0.000 0.499 236 L N 0.083 120.919 121.223 -0.644 0.000 2.046 236 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 236 L C 2.553 179.013 176.870 -0.684 0.000 1.077 236 L CA 1.781 56.047 54.840 -0.956 0.000 0.747 236 L CB -0.662 40.325 42.059 -1.786 0.000 0.896 236 L HN 0.141 nan 8.230 nan 0.000 0.432 237 K N 0.354 120.345 120.400 -0.681 0.000 2.032 237 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 237 K C 1.709 178.200 176.600 -0.183 0.000 1.048 237 K CA 2.005 58.010 56.287 -0.470 0.000 0.927 237 K CB -0.035 31.870 32.500 -0.992 0.000 0.712 237 K HN 0.224 nan 8.250 nan 0.000 0.441 238 D N 0.285 120.519 120.400 -0.277 0.000 2.117 238 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 238 D C 1.807 178.012 176.300 -0.159 0.000 0.987 238 D CA 1.415 55.301 54.000 -0.190 0.000 0.829 238 D CB -0.311 40.340 40.800 -0.249 0.000 0.961 238 D HN 0.377 nan 8.370 nan 0.000 0.460 239 A N 0.507 123.173 122.820 -0.257 0.000 1.883 239 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 239 A C 2.169 179.728 177.584 -0.042 0.000 1.186 239 A CA 1.268 53.186 52.037 -0.198 0.000 0.624 239 A CB -1.129 17.706 19.000 -0.274 0.000 0.822 239 A HN 0.260 nan 8.150 nan 0.000 0.444 240 F N 1.263 121.171 119.950 -0.069 0.000 2.095 240 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 240 F C 1.853 177.668 175.800 0.024 0.000 1.104 240 F CA 2.322 60.347 58.000 0.042 0.000 1.232 240 F CB -0.258 38.877 39.000 0.224 0.000 0.987 240 F HN 0.248 nan 8.300 nan 0.000 0.475 241 D N -0.074 120.496 120.400 0.282 0.000 2.117 241 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 241 D C 2.542 178.884 176.300 0.070 0.000 0.987 241 D CA 1.619 55.750 54.000 0.219 0.000 0.829 241 D CB -0.607 40.315 40.800 0.203 0.000 0.961 241 D HN 0.248 nan 8.370 nan 0.000 0.460 242 V N 0.887 120.804 119.914 0.007 0.000 2.307 242 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 242 V C 2.619 178.681 176.094 -0.054 0.000 1.045 242 V CA 1.096 63.381 62.300 -0.025 0.000 1.024 242 V CB -0.379 31.413 31.823 -0.052 0.000 0.651 242 V HN 0.192 nan 8.190 nan 0.000 0.449 243 L N -1.568 119.598 121.223 -0.095 0.000 2.093 243 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 243 L C 2.473 179.250 176.870 -0.155 0.000 1.085 243 L CA 1.787 56.552 54.840 -0.125 0.000 0.755 243 L CB -0.632 41.341 42.059 -0.143 0.000 0.904 243 L HN 0.367 nan 8.230 nan 0.000 0.435 244 Y N 0.926 120.985 120.300 -0.402 0.000 2.181 244 Y HA -0.307 4.243 4.550 -0.000 0.000 0.288 244 Y C 2.671 178.462 175.900 -0.181 0.000 1.146 244 Y CA 2.022 59.876 58.100 -0.408 0.000 1.164 244 Y CB -0.019 38.038 38.460 -0.672 0.000 0.982 244 Y HN 0.204 nan 8.280 nan 0.000 0.515 245 E N -0.012 120.181 120.200 -0.011 0.000 2.047 245 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 245 E C 2.007 178.553 176.600 -0.091 0.000 0.987 245 E CA 1.459 57.841 56.400 -0.030 0.000 0.799 245 E CB -0.128 29.588 29.700 0.027 0.000 0.752 245 E HN 0.612 nan 8.360 nan 0.000 0.449 246 E N -0.436 119.710 120.200 -0.090 0.000 2.130 246 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 246 E C 1.980 178.494 176.600 -0.144 0.000 0.998 246 E CA 0.888 57.228 56.400 -0.100 0.000 0.806 246 E CB -0.269 29.378 29.700 -0.090 0.000 0.738 246 E HN 0.407 nan 8.360 nan 0.000 0.459 247 G N 0.882 109.567 108.800 -0.190 0.000 2.535 247 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 247 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 247 G C 1.566 176.329 174.900 -0.229 0.000 1.122 247 G CA 0.633 45.595 45.100 -0.230 0.000 0.769 247 G HN 0.313 nan 8.290 nan 0.000 0.549 248 A N 0.494 123.190 122.820 -0.206 0.000 2.024 248 A HA 0.014 4.334 4.320 -0.000 0.000 0.220 248 A C 2.475 180.010 177.584 -0.082 0.000 1.164 248 A CA 2.668 54.622 52.037 -0.139 0.000 0.643 248 A CB -0.363 18.578 19.000 -0.100 0.000 0.806 248 A HN 0.586 nan 8.150 nan 0.000 0.451 249 T N -6.370 108.126 114.554 -0.096 0.000 2.980 249 T HA 0.581 4.931 4.350 -0.000 0.000 0.252 249 T C 0.392 175.010 174.700 -0.136 0.000 0.962 249 T CA 0.708 62.770 62.100 -0.063 0.000 0.932 249 T CB 0.384 69.225 68.868 -0.045 0.000 1.188 249 T HN 1.102 nan 8.240 nan 0.000 0.500 250 A N 2.239 124.920 122.820 -0.231 0.000 3.156 250 A HA 0.695 5.015 4.320 -0.000 0.000 0.311 250 A C -3.268 174.111 177.584 -0.342 0.000 1.129 250 A CA -1.244 50.591 52.037 -0.337 0.000 0.809 250 A CB 0.641 19.522 19.000 -0.198 0.000 1.257 250 A HN 0.174 nan 8.150 nan 0.000 0.491 251 P HA 0.205 nan 4.420 nan 0.000 0.266 251 P C -0.232 177.017 177.300 -0.086 0.000 1.195 251 P CA 0.479 63.446 63.100 -0.221 0.000 0.768 251 P CB 0.795 32.361 31.700 -0.223 0.000 0.838 255 S N 4.611 120.209 115.700 -0.170 0.000 2.541 255 S HA 0.841 5.311 4.470 -0.000 0.000 0.283 255 S C -0.554 173.904 174.600 -0.237 0.000 1.196 255 S CA -0.263 57.824 58.200 -0.189 0.000 1.062 255 S CB 1.084 64.232 63.200 -0.086 0.000 1.009 255 S HN 0.415 nan 8.310 nan 0.000 0.502 256 I N 2.135 122.540 120.570 -0.275 0.000 2.439 256 I HA 0.399 4.569 4.170 -0.000 0.000 0.283 256 I C 0.556 176.656 176.117 -0.028 0.000 1.023 256 I CA -0.157 61.027 61.300 -0.193 0.000 1.100 256 I CB 1.502 39.299 38.000 -0.339 0.000 1.238 256 I HN 0.671 nan 8.210 nan 0.000 0.445 257 G N 6.905 115.716 108.800 0.018 0.000 2.356 257 G HA2 0.759 4.719 3.960 -0.000 0.000 0.298 257 G HA3 0.759 4.719 3.960 -0.000 0.000 0.298 257 G C -0.746 174.241 174.900 0.146 0.000 1.145 257 G CA -0.351 44.792 45.100 0.072 0.000 0.850 257 G HN 0.450 nan 8.290 nan 0.000 0.487 258 L N 1.425 122.642 121.223 -0.010 0.000 2.409 258 L HA 0.517 4.857 4.340 -0.000 0.000 0.262 258 L C -1.040 175.695 176.870 -0.224 0.000 0.992 258 L CA -1.107 53.757 54.840 0.040 0.000 0.817 258 L CB 2.743 44.856 42.059 0.091 0.000 1.350 258 L HN 0.553 nan 8.230 nan 0.000 0.411 259 H N -0.713 118.368 119.070 0.017 0.000 2.679 259 H HA 0.285 4.841 4.556 -0.000 0.000 0.360 259 H C 0.038 175.327 175.328 -0.065 0.000 1.105 259 H CA -0.660 55.362 56.048 -0.044 0.000 1.196 259 H CB 1.947 31.666 29.762 -0.071 0.000 1.636 259 H HN 0.595 nan 8.280 nan 0.000 0.531 260 C N 1.215 120.522 119.300 0.013 0.000 2.429 260 C HA -0.126 4.334 4.460 -0.000 0.000 0.277 260 C C 2.503 177.498 174.990 0.009 0.000 1.262 260 C CA 1.346 60.361 59.018 -0.005 0.000 1.733 260 C CB -0.627 27.103 27.740 -0.016 0.000 2.010 260 C HN 0.856 nan 8.230 nan 0.000 0.483 261 R N 0.740 121.208 120.500 -0.053 0.000 2.280 261 R HA 0.054 4.394 4.340 -0.000 0.000 0.207 261 R C 1.395 177.663 176.300 -0.053 0.000 1.043 261 R CA 1.178 57.252 56.100 -0.043 0.000 1.006 261 R CB -0.287 29.838 30.300 -0.293 0.000 0.885 261 R HN 0.450 nan 8.270 nan 0.000 0.467 262 L N -0.186 121.000 121.223 -0.062 0.000 2.630 262 L HA 0.210 4.550 4.340 -0.000 0.000 0.180 262 L C 2.195 178.957 176.870 -0.180 0.000 1.221 262 L CA -0.059 54.704 54.840 -0.129 0.000 0.853 262 L CB -0.290 41.712 42.059 -0.096 0.000 1.172 262 L HN -0.013 nan 8.230 nan 0.000 0.508 263 I N 0.688 121.181 120.570 -0.128 0.000 3.176 263 I HA -0.055 4.115 4.170 -0.000 0.000 0.275 263 I C 2.009 178.101 176.117 -0.042 0.000 1.298 263 I CA 0.628 61.833 61.300 -0.158 0.000 1.445 263 I CB 0.036 38.002 38.000 -0.056 0.000 1.075 263 I HN 0.264 nan 8.210 nan 0.000 0.482 264 G N 0.757 109.572 108.800 0.024 0.000 2.509 264 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.218 264 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.218 264 G C 0.917 175.928 174.900 0.185 0.000 1.124 264 G CA -0.165 44.993 45.100 0.097 0.000 0.776 264 G HN 0.122 nan 8.290 nan 0.000 0.547 265 R N 0.560 121.124 120.500 0.107 0.000 2.537 265 R HA 0.108 4.448 4.340 -0.000 0.000 0.280 265 R C -1.217 175.077 176.300 -0.010 0.000 1.058 265 R CA -1.738 54.380 56.100 0.029 0.000 1.057 265 R CB 0.972 31.161 30.300 -0.184 0.000 0.973 265 R HN 0.114 nan 8.270 nan 0.000 0.438 266 P HA -0.153 nan 4.420 nan 0.000 0.218 266 P C 0.836 178.114 177.300 -0.037 0.000 1.148 266 P CA 1.291 64.393 63.100 0.004 0.000 0.822 266 P CB 0.128 31.841 31.700 0.021 0.000 0.784 267 A N -0.274 122.505 122.820 -0.068 0.000 2.019 267 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 267 A C 1.688 179.206 177.584 -0.109 0.000 1.164 267 A CA 0.964 52.955 52.037 -0.077 0.000 0.644 267 A CB -0.665 18.283 19.000 -0.088 0.000 0.805 267 A HN 0.183 nan 8.150 nan 0.000 0.449 271 A N 0.038 122.934 122.820 0.127 0.000 1.933 271 A HA 0.123 4.443 4.320 -0.000 0.000 0.218 271 A C 2.016 179.808 177.584 0.347 0.000 1.175 271 A CA 1.941 54.124 52.037 0.243 0.000 0.628 271 A CB -0.553 18.686 19.000 0.398 0.000 0.814 271 A HN 1.178 nan 8.150 nan 0.000 0.444 272 L N 0.044 121.467 121.223 0.335 0.000 2.017 272 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 272 L C 2.256 179.247 176.870 0.201 0.000 1.073 272 L CA 2.699 57.754 54.840 0.357 0.000 0.745 272 L CB -0.674 41.577 42.059 0.320 0.000 0.894 272 L HN 0.588 nan 8.230 nan 0.000 0.432 273 E N -0.783 119.452 120.200 0.058 0.000 2.077 273 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 273 E C 2.338 178.939 176.600 0.002 0.000 0.989 273 E CA 1.112 57.481 56.400 -0.051 0.000 0.800 273 E CB -0.067 29.582 29.700 -0.085 0.000 0.746 273 E HN 0.430 nan 8.360 nan 0.000 0.452 274 R N -0.524 120.002 120.500 0.043 0.000 2.091 274 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 274 R C 2.329 178.789 176.300 0.267 0.000 1.136 274 R CA 1.541 57.639 56.100 -0.003 0.000 0.959 274 R CB -0.485 29.637 30.300 -0.297 0.000 0.856 274 R HN 0.263 nan 8.270 nan 0.000 0.437 275 F N 1.531 121.691 119.950 0.350 0.000 2.102 275 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 275 F C 1.983 177.946 175.800 0.271 0.000 1.105 275 F CA 1.204 59.437 58.000 0.387 0.000 1.239 275 F CB -0.298 38.844 39.000 0.236 0.000 0.991 275 F HN -0.119 nan 8.300 nan 0.000 0.474 276 I N 0.314 120.888 120.570 0.006 0.000 2.127 276 I HA -0.385 3.785 4.170 -0.000 0.000 0.241 276 I C 2.443 178.464 176.117 -0.160 0.000 1.075 276 I CA 1.814 63.020 61.300 -0.157 0.000 1.334 276 I CB -0.734 37.074 38.000 -0.320 0.000 1.040 276 I HN 0.244 nan 8.210 nan 0.000 0.405 277 Q N -0.438 119.301 119.800 -0.101 0.000 2.096 277 Q HA -0.276 4.064 4.340 -0.000 0.000 0.204 277 Q C 2.192 178.165 176.000 -0.045 0.000 0.982 277 Q CA 2.078 57.834 55.803 -0.079 0.000 0.850 277 Q CB -0.429 28.276 28.738 -0.056 0.000 0.901 277 Q HN 0.537 nan 8.270 nan 0.000 0.422 278 Y N 1.057 121.279 120.300 -0.130 0.000 2.097 278 Y HA -0.276 4.274 4.550 -0.000 0.000 0.282 278 Y C 2.294 178.019 175.900 -0.292 0.000 1.152 278 Y CA 1.514 59.529 58.100 -0.141 0.000 1.136 278 Y CB -0.515 37.944 38.460 -0.001 0.000 0.975 278 Y HN 0.088 nan 8.280 nan 0.000 0.498 279 A N 0.201 122.683 122.820 -0.564 0.000 1.908 279 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 279 A C 2.107 179.656 177.584 -0.059 0.000 1.181 279 A CA 2.071 53.709 52.037 -0.665 0.000 0.627 279 A CB -0.848 17.872 19.000 -0.466 0.000 0.818 279 A HN 0.694 nan 8.150 nan 0.000 0.445 280 Q N 0.013 119.852 119.800 0.066 0.000 2.291 280 Q HA -0.114 4.226 4.340 -0.000 0.000 0.206 280 Q C 2.164 178.165 176.000 0.002 0.000 0.976 280 Q CA 1.429 57.294 55.803 0.102 0.000 0.875 280 Q CB -0.225 28.471 28.738 -0.069 0.000 0.927 280 Q HN 0.859 nan 8.270 nan 0.000 0.450 281 S N -0.509 115.120 115.700 -0.119 0.000 2.561 281 S HA -0.046 4.424 4.470 -0.000 0.000 0.225 281 S C 0.437 174.846 174.600 -0.318 0.000 0.977 281 S CA -0.058 58.009 58.200 -0.221 0.000 0.926 281 S CB -0.070 62.945 63.200 -0.308 0.000 0.769 281 S HN 0.271 nan 8.310 nan 0.000 0.533 282 H N 2.385 121.334 119.070 -0.202 0.000 2.463 282 H HA 0.349 4.905 4.556 -0.000 0.000 0.332 282 H C -0.448 174.918 175.328 0.063 0.000 1.127 282 H CA -0.558 55.411 56.048 -0.132 0.000 1.238 282 H CB 1.186 30.753 29.762 -0.326 0.000 1.478 282 H HN 0.482 nan 8.280 nan 0.000 0.499 283 D N 1.898 122.445 120.400 0.245 0.000 2.377 283 D HA -0.009 4.631 4.640 -0.000 0.000 0.245 283 D C 0.087 176.598 176.300 0.351 0.000 1.196 283 D CA -0.535 53.612 54.000 0.246 0.000 0.962 283 D CB 0.737 41.642 40.800 0.175 0.000 1.127 283 D HN 0.320 nan 8.370 nan 0.000 0.471 284 K N -1.182 119.374 120.400 0.260 0.000 3.125 284 K HA -0.071 4.249 4.320 -0.000 0.000 0.268 284 K C -1.035 175.735 176.600 0.283 0.000 1.078 284 K CA 0.264 56.693 56.287 0.236 0.000 0.775 284 K CB -2.334 30.267 32.500 0.168 0.000 1.253 284 K HN 0.381 nan 8.250 nan 0.000 0.486 285 V N 0.508 120.578 119.914 0.260 0.000 2.448 285 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 285 V C -0.107 176.056 176.094 0.114 0.000 1.025 285 V CA -0.877 61.500 62.300 0.128 0.000 0.859 285 V CB 1.625 33.468 31.823 0.033 0.000 0.988 285 V HN 0.364 nan 8.190 nan 0.000 0.431 286 W N 6.703 127.874 121.300 -0.214 0.000 2.308 286 W HA 0.615 5.275 4.660 -0.000 0.000 0.311 286 W C -0.977 175.390 176.519 -0.255 0.000 1.088 286 W CA -2.008 55.234 57.345 -0.171 0.000 1.309 286 W CB 0.831 30.146 29.460 -0.242 0.000 1.229 286 W HN 0.425 nan 8.180 nan 0.000 0.427 287 F N 5.710 125.623 119.950 -0.061 0.000 2.375 287 F HA 0.543 5.070 4.527 -0.000 0.000 0.362 287 F C 0.748 176.260 175.800 -0.481 0.000 1.129 287 F CA -0.351 57.561 58.000 -0.147 0.000 1.154 287 F CB 0.248 39.280 39.000 0.053 0.000 1.205 287 F HN 0.396 nan 8.300 nan 0.000 0.513 288 A N 4.662 127.108 122.820 -0.624 0.000 2.380 288 A HA 0.822 5.142 4.320 -0.000 0.000 0.315 288 A C -0.201 177.128 177.584 -0.424 0.000 1.101 288 A CA -1.021 50.473 52.037 -0.906 0.000 0.771 288 A CB 1.166 19.005 19.000 -1.935 0.000 1.287 288 A HN 0.742 nan 8.150 nan 0.000 0.436 289 R N 0.344 120.678 120.500 -0.277 0.000 2.560 289 R HA 0.319 4.659 4.340 -0.000 0.000 0.270 289 R C 0.883 177.048 176.300 -0.226 0.000 1.074 289 R CA -0.577 55.427 56.100 -0.160 0.000 1.140 289 R CB 0.797 31.079 30.300 -0.029 0.000 1.073 289 R HN 0.791 nan 8.270 nan 0.000 0.527 290 R N 1.509 121.882 120.500 -0.212 0.000 2.091 290 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 290 R C 1.963 178.022 176.300 -0.402 0.000 1.136 290 R CA 2.130 57.991 56.100 -0.398 0.000 0.959 290 R CB -0.207 29.803 30.300 -0.484 0.000 0.856 290 R HN 0.759 nan 8.270 nan 0.000 0.437 291 E N 1.004 121.161 120.200 -0.071 0.000 2.153 291 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 291 E C 0.922 177.609 176.600 0.146 0.000 0.988 291 E CA 1.465 57.951 56.400 0.144 0.000 0.811 291 E CB -0.149 29.707 29.700 0.261 0.000 0.746 291 E HN 0.279 nan 8.360 nan 0.000 0.466 292 D N 1.335 121.800 120.400 0.110 0.000 2.117 292 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 292 D C 2.200 178.750 176.300 0.417 0.000 0.982 292 D CA 1.066 55.220 54.000 0.256 0.000 0.828 292 D CB -0.222 40.701 40.800 0.205 0.000 0.967 292 D HN 0.323 nan 8.370 nan 0.000 0.464 293 I N 1.461 122.142 120.570 0.184 0.000 2.208 293 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 293 I C 2.563 178.939 176.117 0.432 0.000 1.097 293 I CA 1.066 62.575 61.300 0.348 0.000 1.363 293 I CB -0.238 37.758 38.000 -0.007 0.000 1.051 293 I HN -0.078 nan 8.210 nan 0.000 0.413 294 A N 0.939 123.885 122.820 0.210 0.000 1.877 294 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 294 A C 2.412 180.322 177.584 0.542 0.000 1.186 294 A CA 1.491 53.721 52.037 0.322 0.000 0.620 294 A CB -0.581 18.589 19.000 0.282 0.000 0.822 294 A HN 0.308 nan 8.150 nan 0.000 0.443 295 R N -1.704 119.056 120.500 0.433 0.000 2.096 295 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 295 R C 2.238 178.818 176.300 0.466 0.000 1.127 295 R CA 1.618 57.959 56.100 0.403 0.000 0.968 295 R CB -0.585 29.892 30.300 0.296 0.000 0.861 295 R HN 0.809 nan 8.270 nan 0.000 0.440 296 H N -0.181 119.166 119.070 0.461 0.000 2.352 296 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 296 H C 1.788 177.415 175.328 0.499 0.000 1.097 296 H CA 1.849 58.172 56.048 0.459 0.000 1.311 296 H CB -0.162 29.954 29.762 0.589 0.000 1.377 296 H HN 0.289 nan 8.280 nan 0.000 0.504 297 W N 0.690 122.199 121.300 0.349 0.000 2.381 297 W HA -0.163 4.497 4.660 -0.000 0.000 0.301 297 W C 1.999 178.728 176.519 0.349 0.000 1.205 297 W CA 1.527 59.032 57.345 0.267 0.000 1.285 297 W CB -0.345 29.135 29.460 0.034 0.000 1.133 297 W HN 0.442 nan 8.180 nan 0.000 0.521 298 H N -0.273 119.118 119.070 0.536 0.000 2.387 298 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 298 H C 2.506 177.998 175.328 0.274 0.000 1.090 298 H CA 2.526 58.897 56.048 0.537 0.000 1.332 298 H CB -0.115 29.912 29.762 0.440 0.000 1.386 298 H HN 0.167 nan 8.280 nan 0.000 0.516 299 R N 1.310 121.967 120.500 0.261 0.000 2.066 299 R HA -0.027 4.313 4.340 -0.000 0.000 0.224 299 R C 1.987 178.231 176.300 -0.093 0.000 1.122 299 R CA 1.161 57.311 56.100 0.082 0.000 0.974 299 R CB -0.237 30.108 30.300 0.076 0.000 0.871 299 R HN 0.277 nan 8.270 nan 0.000 0.435 300 E N 0.101 120.129 120.200 -0.287 0.000 2.364 300 E HA 0.064 4.414 4.350 -0.000 0.000 0.196 300 E C -0.152 175.936 176.600 -0.854 0.000 0.990 300 E CA 0.378 56.425 56.400 -0.590 0.000 0.886 300 E CB 0.520 29.717 29.700 -0.839 0.000 0.866 300 E HN 0.792 nan 8.360 nan 0.000 0.493 301 H N 0.639 119.463 119.070 -0.410 0.000 2.535 301 H HA 0.241 4.797 4.556 -0.000 0.000 0.232 301 H C -2.290 173.104 175.328 0.110 0.000 1.405 301 H CA -1.713 54.119 56.048 -0.360 0.000 1.224 301 H CB 0.687 29.803 29.762 -1.077 0.000 1.763 301 H HN 0.023 nan 8.280 nan 0.000 0.529 302 P HA -0.093 nan 4.420 nan 0.000 0.269 302 P C 0.334 177.585 177.300 -0.082 0.000 1.209 302 P CA -0.184 62.986 63.100 0.116 0.000 0.776 302 P CB 0.819 32.524 31.700 0.008 0.000 0.876 303 F N 1.650 121.084 119.950 -0.860 0.000 2.623 303 F HA 0.269 4.796 4.527 -0.000 0.000 0.383 303 F C 0.457 176.025 175.800 -0.387 0.000 1.077 303 F CA 1.013 58.398 58.000 -1.023 0.000 1.268 303 F CB -0.099 38.085 39.000 -1.360 0.000 1.053 303 F HN 0.500 nan 8.300 nan 0.000 0.571 304 Q N 0.000 119.141 119.800 -1.099 0.000 2.315 304 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 304 Q CA 0.000 55.336 55.803 -0.778 0.000 1.022 304 Q CB 0.000 28.527 28.738 -0.352 0.000 1.108 304 Q HN 0.000 nan 8.270 nan 0.000 0.481